(5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one

C24H34O2 — CID 163932142

IUPAC(5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one
SMILESC[C@H]1CCC(CO)C12CCC1C3CCC4=CC(=O)CCC4=C3CCC12C
InChIInChI=1S/C24H34O2/c1-15-3-5-17(14-25)24(15)12-10-22-21-7-4-16-13-18(26)6-8-19(16)20(21)9-11-23(22,24)2/h13,15,17,21-22,25H,3-12,14H2,1-2H3/t15-,17?,21?,22?,23?,24?/m0/s1
InChIKeyRJOSRMNLLCNGDW-DJASUKJOSA-N
MW354.53 g/mol
LogP5.22
Rot. Bonds1

About (5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one

(5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one (PubChem CID 163932142) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is (5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one.

Molecular Properties

Compound Name(5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one
PubChem CID163932142
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name(5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one
SMILESC[C@H]1CCC(CO)C12CCC1C3CCC4=CC(=O)CCC4=C3CCC12C
InChIInChI=1S/C24H34O2/c1-15-3-5-17(14-25)24(15)12-10-22-21-7-4-16-13-18(26)6-8-19(16)20(21)9-11-23(22,24)2/h13,15,17,21-22,25H,3-12,14H2,1-2H3/t15-,17?,21?,22?,23?,24?/m0/s1
InChIKeyRJOSRMNLLCNGDW-DJASUKJOSA-N
XLogP5.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-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

(8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57495136
17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 14682214
(8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70261450
(8R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7076490
(8S,13S,14S,17S)-17-[(2S)-2-hydroxypropanoyl]-13-methyl-17-(trideuteriomethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 162640451
(8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22792380
[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate
CID 67645340
[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 67643845
(8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 175934309
(8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 141079815
(13S)-17-ethenylidene-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 59958323
(17R)-17-ethenyl-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54277728

Frequently Asked Questions

What is the IUPAC name of (5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one?
The IUPAC name of (5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one (CID 163932142) is (5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one.
What is the SMILES notation for (5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one?
The canonical SMILES for (5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one is C[C@H]1CCC(CO)C12CCC1C3CCC4=CC(=O)CCC4=C3CCC12C.
What is the InChIKey of (5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one?
The InChIKey is RJOSRMNLLCNGDW-DJASUKJOSA-N. The full InChI is InChI=1S/C24H34O2/c1-15-3-5-17(14-25)24(15)12-10-22-21-7-4-16-13-18(26)6-8-19(16)20(21)9-11-23(22,24)2/h13,15,17,21-22,25H,3-12,14H2,1-2H3/t15-,17?,21?,22?,23?,24?/m0/s1.
What are the key properties of (5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one?
(5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one has a molecular weight of 354.53 g/mol, XLogP of 5.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one is sourced from PubChem (CID 163932142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).