(8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C23H34O3 — CID 69121351

IUPAC(8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CCCO
InChIInChI=1S/C23H34O3/c1-15(25)19-6-7-21-18-5-4-16-14-17(26)8-11-22(16,2)20(18)9-12-23(19,21)10-3-13-24/h14,18-21,24H,3-13H2,1-2H3/t18-,19-,20+,21+,22+,23-/m1/s1
InChIKeyJYPGYQGXLPJFLE-NURQPWONSA-N
MW358.52 g/mol
LogP4.48
Rot. Bonds4

About (8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 69121351) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID69121351
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CCCO
InChIInChI=1S/C23H34O3/c1-15(25)19-6-7-21-18-5-4-16-14-17(26)8-11-22(16,2)20(18)9-12-23(19,21)10-3-13-24/h14,18-21,24H,3-13H2,1-2H3/t18-,19-,20+,21+,22+,23-/m1/s1
InChIKeyJYPGYQGXLPJFLE-NURQPWONSA-N
XLogP4.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-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,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 3082761
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde
CID 87704658
(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54393203
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hexanoic acid
CID 68659452
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;oxolane
CID 156789649
6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one
CID 4172045

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 69121351) is (8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CCCO.
What is the InChIKey of (8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is JYPGYQGXLPJFLE-NURQPWONSA-N. The full InChI is InChI=1S/C23H34O3/c1-15(25)19-6-7-21-18-5-4-16-14-17(26)8-11-22(16,2)20(18)9-12-23(19,21)10-3-13-24/h14,18-21,24H,3-13H2,1-2H3/t18-,19-,20+,21+,22+,23-/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 358.52 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 69121351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).