5281224
  -OEChem-11232512582D

 96 97  0     1  0  0  0  0  0999 V2000
   11.6603   10.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660  -10.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    9.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -9.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    9.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8660   -9.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5263    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0263    6.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -6.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1369    8.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7383    9.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -8.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -9.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    9.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -9.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5263    7.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1463    7.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5263    8.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4893    6.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363    6.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5632    7.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -7.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -6.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -6.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -7.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    7.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    6.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382    6.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -7.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -6.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -6.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972   10.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291  -10.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2573    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3503    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9703    4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 71  1  0  0  0  0
 12  2  1  1  0  0  0
  2 72  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 12  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 17  2  0  0  0  0
  9 21  1  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 19  1  0  0  0  0
 11 49  1  0  0  0  0
 12 20  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 63  1  0  0  0  0
 22 26  2  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 27  1  0  0  0  0
 25 73  1  0  0  0  0
 26 28  1  0  0  0  0
 26 74  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  2  0  0  0  0
 28 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 33  1  0  0  0  0
 31 81  1  0  0  0  0
 32 34  1  0  0  0  0
 32 82  1  0  0  0  0
 33 35  2  0  0  0  0
 33 83  1  0  0  0  0
 34 36  2  0  0  0  0
 34 84  1  0  0  0  0
 35 37  1  0  0  0  0
 35 85  1  0  0  0  0
 36 38  1  0  0  0  0
 36 86  1  0  0  0  0
 37 39  1  0  0  0  0
 37 41  2  0  0  0  0
 38 40  1  0  0  0  0
 38 42  2  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
 40 90  1  0  0  0  0
 40 91  1  0  0  0  0
 40 92  1  0  0  0  0
 41 43  1  0  0  0  0
 41 93  1  0  0  0  0
 42 44  1  0  0  0  0
 42 94  1  0  0  0  0
 43 44  2  0  0  0  0
 43 95  1  0  0  0  0
 44 96  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281224

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAGgAACAAADhSggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgIEBIAAQAAQAAEwAAIgQOIiMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxo-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-1-cyclohex-2-enone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>S</I>)-6-hydroxy-3-[(1<I>E</I>,3<I>E</I>,5<I>E</I>,7<I>E</I>,9<I>E</I>,11<I>E</I>,13<I>E</I>,15<I>E</I>,17<I>E</I>)-18-[(4<I>S</I>)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S)-2,4,4-trimethyl-6-oxidanyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-oxidanyl-3-oxidanylidene-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-3-keto-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MQZIGYBFDRPAKN-UWFIBFSHSA-N

> <PUBCHEM_XLOGP3_AA>
10.3

> <PUBCHEM_EXACT_MASS>
596.38656014

> <PUBCHEM_MOLECULAR_FORMULA>
C40H52O4

> <PUBCHEM_MOLECULAR_WEIGHT>
596.8

> <PUBCHEM_SMILES>
CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C)/C)/C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
596.38656014

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
9

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
12  2  5

$$$$
