(3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C21H32O3 — CID 7056542

IUPAC(3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC(=O)[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C21H32O3/c1-13(22)21(24)11-10-19(2)14(12-21)4-5-15-16-6-7-18(23)20(16,3)9-8-17(15)19/h14-17,24H,4-12H2,1-3H3/t14-,15+,16-,17+,19-,20-,21-/m0/s1
InChIKeyIDNNKANZNRRSDH-IQDVQEQVSA-N
MW332.48 g/mol
LogP3.92
Rot. Bonds1

About (3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 7056542) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID7056542
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC(=O)[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C21H32O3/c1-13(22)21(24)11-10-19(2)14(12-21)4-5-15-16-6-7-18(23)20(16,3)9-8-17(15)19/h14-17,24H,4-12H2,1-3H3/t14-,15+,16-,17+,19-,20-,21-/m0/s1
InChIKeyIDNNKANZNRRSDH-IQDVQEQVSA-N
XLogP3.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-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

(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11868836
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
(3R,5S,8R,9S,10S,13S,14S)-3-fluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 69397893
(3S,5R,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 124916514
(3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 123864114
3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 561925
(3S,5S,10S,13S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 168879000
(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 174290742
3-ethenyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 4642682
(3S,5S,8R,9R,10S,13S,14R)-3-ethenyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124916503
(5'S,8'R,9'S,10'R,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11867895

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 7056542) is (3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CC(=O)[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is IDNNKANZNRRSDH-IQDVQEQVSA-N. The full InChI is InChI=1S/C21H32O3/c1-13(22)21(24)11-10-19(2)14(12-21)4-5-15-16-6-7-18(23)20(16,3)9-8-17(15)19/h14-17,24H,4-12H2,1-3H3/t14-,15+,16-,17+,19-,20-,21-/m0/s1.
What are the key properties of (3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 332.48 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 7056542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).