(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

C26H38O2 — CID 52931328

IUPAC(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
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[C@@H](O)[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)23(20)15-24(28)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
InChIKeyXMEFQALTQIECQX-YIEBSULKSA-N
MW382.59 g/mol
LogP5.73
Rot. Bonds3

About (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

(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 (PubChem CID 52931328) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID52931328
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name(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
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[C@@H](O)[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)23(20)15-24(28)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
InChIKeyXMEFQALTQIECQX-YIEBSULKSA-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 (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 with MolForge

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Related Compounds

(4S)-3-hydroxy-4-[(8R,9S,10R,12S,13S,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 24938794
(8R,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57320392
(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
12-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 13316764
(8R,9S,10R,12R,13R,14S)-12-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 21122715
(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
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880
(8R,9S,10R,13S,14S)-17,17-difluoro-16-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 162047823
(8S,9S,10R,13S,14S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 2724132
3-hydroxy-1-[(8S,9S,10R,13S,14S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]butane-1,2-dione
CID 57159062
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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[C@@H](O)[C@]12C.
What is the InChIKey of (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?
The InChIKey is XMEFQALTQIECQX-YIEBSULKSA-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)23(20)15-24(28)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 (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?
(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 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 (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 is sourced from PubChem (CID 52931328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).