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

C22H34O2 — CID 57199889

IUPAC(8S,9R,10S,13S,14S)-2-hydroxy-10,13-dimethyl-2-prop-1-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC=CC1(O)C[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)CCC[C@@H]32)CC1=O
InChIInChI=1S/C22H34O2/c1-4-10-22(24)14-21(3)15(13-19(22)23)7-8-16-17-6-5-11-20(17,2)12-9-18(16)21/h4,10,15-18,24H,5-9,11-14H2,1-3H3/t15?,16-,17-,18+,20-,21-,22?/m0/s1
InChIKeyRAUZDUXVSNEYJZ-GXHSFIIWSA-N
MW330.51 g/mol
LogP4.91
Rot. Bonds1

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

(8S,9R,10S,13S,14S)-2-hydroxy-10,13-dimethyl-2-prop-1-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 57199889) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S)-2-hydroxy-10,13-dimethyl-2-prop-1-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S)-2-hydroxy-10,13-dimethyl-2-prop-1-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID57199889
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name(8S,9R,10S,13S,14S)-2-hydroxy-10,13-dimethyl-2-prop-1-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC=CC1(O)C[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)CCC[C@@H]32)CC1=O
InChIInChI=1S/C22H34O2/c1-4-10-22(24)14-21(3)15(13-19(22)23)7-8-16-17-6-5-11-20(17,2)12-9-18(16)21/h4,10,15-18,24H,5-9,11-14H2,1-3H3/t15?,16-,17-,18+,20-,21-,22?/m0/s1
InChIKeyRAUZDUXVSNEYJZ-GXHSFIIWSA-N
XLogP4.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one
CID 77279587
10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one
CID 612154
(NZ)-N-[(5S,8S,9S,10R,13R,14R)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 125034504
molecular hydrogen;propan-2-ol;(2R,5S,9S,10S,13S,14S)-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 156740995
(3R,5R,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11877123
(5S,8R,10R,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90350243
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(5R,8S,9S,10S,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 23617081

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S)-2-hydroxy-10,13-dimethyl-2-prop-1-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,13S,14S)-2-hydroxy-10,13-dimethyl-2-prop-1-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 57199889) is (8S,9R,10S,13S,14S)-2-hydroxy-10,13-dimethyl-2-prop-1-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,13S,14S)-2-hydroxy-10,13-dimethyl-2-prop-1-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,13S,14S)-2-hydroxy-10,13-dimethyl-2-prop-1-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC=CC1(O)C[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)CCC[C@@H]32)CC1=O.
What is the InChIKey of (8S,9R,10S,13S,14S)-2-hydroxy-10,13-dimethyl-2-prop-1-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is RAUZDUXVSNEYJZ-GXHSFIIWSA-N. The full InChI is InChI=1S/C22H34O2/c1-4-10-22(24)14-21(3)15(13-19(22)23)7-8-16-17-6-5-11-20(17,2)12-9-18(16)21/h4,10,15-18,24H,5-9,11-14H2,1-3H3/t15?,16-,17-,18+,20-,21-,22?/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S)-2-hydroxy-10,13-dimethyl-2-prop-1-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9R,10S,13S,14S)-2-hydroxy-10,13-dimethyl-2-prop-1-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 330.51 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S)-2-hydroxy-10,13-dimethyl-2-prop-1-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57199889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).