(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C24H26O2 — CID 23396844

IUPAC(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12C[C@H](c3ccccc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C24H26O2/c1-24-14-20(15-5-3-2-4-6-15)23-18-10-8-17(25)13-16(18)7-9-19(23)21(24)11-12-22(24)26/h2-6,8,10,13,19-21,23,25H,7,9,11-12,14H2,1H3/t19-,20+,21-,23+,24-/m0/s1
InChIKeyBGEGQELNFDHQKK-SKWRHMBASA-N
MW346.47 g/mol
LogP5.21
Rot. Bonds1

About (8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 23396844) has the molecular formula C24H26O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID23396844
Molecular FormulaC24H26O2
Molecular Weight346.47 g/mol
Exact Mass346.19
IUPAC Name(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12C[C@H](c3ccccc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C24H26O2/c1-24-14-20(15-5-3-2-4-6-15)23-18-10-8-17(25)13-16(18)7-9-19(23)21(24)11-12-22(24)26/h2-6,8,10,13,19-21,23,25H,7,9,11-12,14H2,1H3/t19-,20+,21-,23+,24-/m0/s1
InChIKeyBGEGQELNFDHQKK-SKWRHMBASA-N
XLogP5.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8S,9S,11S,13S,14S)-3,11-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 67896385
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 21138149
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
8-hydroxy-11-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
CID 162852171
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309
(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 22967916
(8S)-15-hydroxy-8-methyltetracyclo[9.8.0.02,8.012,17]nonadeca-12(17),13,15-trien-7-one
CID 58592182
(8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 66931695
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid
CID 67747554
N,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide
CID 67681799

Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 23396844) is (8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12C[C@H](c3ccccc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is BGEGQELNFDHQKK-SKWRHMBASA-N. The full InChI is InChI=1S/C24H26O2/c1-24-14-20(15-5-3-2-4-6-15)23-18-10-8-17(25)13-16(18)7-9-19(23)21(24)11-12-22(24)26/h2-6,8,10,13,19-21,23,25H,7,9,11-12,14H2,1H3/t19-,20+,21-,23+,24-/m0/s1.
What are the key properties of (8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 346.47 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 23396844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).