(8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C26H38O2 — CID 162952134

IUPAC(8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]12C
InChIInChI=1S/C26H38O2/c1-16(2)6-7-17(3)21-10-11-22-20-9-8-18-14-19(27)12-13-25(18,4)24(20)23(28)15-26(21,22)5/h6-7,12-14,16-17,20-24,28H,8-11,15H2,1-5H3/b7-6+/t17-,20+,21-,22+,23?,24-,25+,26-/m1/s1
InChIKeyOHIIYCVXNFGIMU-DWOINMCMSA-N
MW382.59 g/mol
LogP5.73
Rot. Bonds3

About (8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162952134) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID162952134
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name(8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]12C
InChIInChI=1S/C26H38O2/c1-16(2)6-7-17(3)21-10-11-22-20-9-8-18-14-19(27)12-13-25(18,4)24(20)23(28)15-26(21,22)5/h6-7,12-14,16-17,20-24,28H,8-11,15H2,1-5H3/b7-6+/t17-,20+,21-,22+,23?,24-,25+,26-/m1/s1
InChIKeyOHIIYCVXNFGIMU-DWOINMCMSA-N
XLogP5.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 22826515
(8R,9S,10R,12R,13R,14S,17R)-12-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 52931328
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
(10R,11S,13S,17S)-17-[(dimethylamino)methyl]-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 129187261
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
methyl 2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 21124138
(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 10991028
acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 143220841
acetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
CID 143213222
(1S,2S,5S,6S,9R,11R,12S,13R)-11-hydroxy-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-diene-8,16-dione
CID 12044304
3-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanenitrile
CID 141161693

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 162952134) is (8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is OHIIYCVXNFGIMU-DWOINMCMSA-N. The full InChI is InChI=1S/C26H38O2/c1-16(2)6-7-17(3)21-10-11-22-20-9-8-18-14-19(27)12-13-25(18,4)24(20)23(28)15-26(21,22)5/h6-7,12-14,16-17,20-24,28H,8-11,15H2,1-5H3/b7-6+/t17-,20+,21-,22+,23?,24-,25+,26-/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 382.59 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162952134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).