66509212
  -OEChem-04192404532D

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    5.4641   -4.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
66509212

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGAAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgIFAIAAQAAQAAFwAAIkAOA4MQPgAAAAAAAAAAAAAAQACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-5-[(2E)-2-[(1R,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-5-[(2<I>E</I>)-2-[(1<I>R</I>,7<I>a</I><I>R</I>)-7<I>a</I>-methyl-1-[(2<I>R</I>)-6-methylheptan-2-yl]-2,3,3<I>a</I>,5,6,7-hexahydro-1<I>H</I>-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

> <PUBCHEM_IUPAC_NAME>
(5Z)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-5-[(2E)-2-[(1R,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23?,24-,25?,26?,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OFHCOWSQAMBJIW-YQGVHQBUSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
400.334130642

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\CC(CC(C3=C)O)O)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.334130642

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
26  1  3
27  2  3
3  11  5
4  30  6
5  7  3
9  15  6

$$$$