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

C18H22O3 — CID 11890284

IUPAC(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
SMILESC[C@]12CC(=O)[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H22O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-14,16-17,19,21H,2,4,6-7,9H2,1H3/t13-,14+,16+,17-,18+/m1/s1
InChIKeyNGTDIPICRMVXOC-KSIDHJATSA-N
MW286.37 g/mol
LogP2.79
Rot. Bonds

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

(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one (PubChem CID 11890284) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
PubChem CID11890284
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
SMILESC[C@]12CC(=O)[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H22O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-14,16-17,19,21H,2,4,6-7,9H2,1H3/t13-,14+,16+,17-,18+/m1/s1
InChIKeyNGTDIPICRMVXOC-KSIDHJATSA-N
XLogP2.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
CID 129187271
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 23619914
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;bis(nitric acid)
CID 87460830
11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 143816390
(8S,9S,13S,14S,17S)-11-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53326332
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8S,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 57358438

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one (CID 11890284) is (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one is C[C@]12CC(=O)[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one?
The InChIKey is NGTDIPICRMVXOC-KSIDHJATSA-N. The full InChI is InChI=1S/C18H22O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-14,16-17,19,21H,2,4,6-7,9H2,1H3/t13-,14+,16+,17-,18+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one?
(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one has a molecular weight of 286.37 g/mol, XLogP of 2.79, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 11890284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).