(1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol

C27H46O3 — CID 23426246

IUPAC(1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol
SMILESCC(C)C/C=C/[C@@H](C)[C@H]1CCC2/C(=C/CO)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@@]21C
InChIInChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h6,8,13,18-20,22-25,28-30H,7,9-12,14-17H2,1-5H3/b8-6+,21-13-/t19-,20+,22-,23?,24?,25+,26-,27-/m1/s1
InChIKeyKGIPQHXEDZVYGK-PVDFIPPTSA-N
MW418.66 g/mol
LogP5.50
Rot. Bonds6

About (1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol

(1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol (PubChem CID 23426246) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is (1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol.

Molecular Properties

Compound Name(1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol
PubChem CID23426246
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name(1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol
SMILESCC(C)C/C=C/[C@@H](C)[C@H]1CCC2/C(=C/CO)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@@]21C
InChIInChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h6,8,13,18-20,22-25,28-30H,7,9-12,14-17H2,1-5H3/b8-6+,21-13-/t19-,20+,22-,23?,24?,25+,26-,27-/m1/s1
InChIKeyKGIPQHXEDZVYGK-PVDFIPPTSA-N
XLogP5.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol with MolForge

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Related Compounds

(3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70410550
(3S,5R,10S,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424840
(3S,7R,10S,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 23427233
(3S,5S,9R,10S,13R,14R)-17-[(Z,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91746593
(3R,5S,9S,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7092800
(3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163010654
(3S,5R,6R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 44566228
(3S,5R,9R,10R,13R,14R,17R)-3,5,9-trihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 11661937
(3S)-10,13-dimethyl-17-[(Z)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428693
(3S,5S,9R,10S,13S,14R,17R)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162959132
(3S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 6439096
(3R)-2-(2-hydroxyethylidene)-5-[(2E)-2-[1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 154541567

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
The IUPAC name of (1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol (CID 23426246) is (1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol.
What is the SMILES notation for (1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
The canonical SMILES for (1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol is CC(C)C/C=C/[C@@H](C)[C@H]1CCC2/C(=C/CO)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@@]21C.
What is the InChIKey of (1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
The InChIKey is KGIPQHXEDZVYGK-PVDFIPPTSA-N. The full InChI is InChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h6,8,13,18-20,22-25,28-30H,7,9-12,14-17H2,1-5H3/b8-6+,21-13-/t19-,20+,22-,23?,24?,25+,26-,27-/m1/s1.
What are the key properties of (1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
(1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol has a molecular weight of 418.66 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol is sourced from PubChem (CID 23426246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).