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

C22H36O3 — CID 13132673

IUPAC(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@H]1CC(=O)C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]4(O)CCO)[C@]21C
InChIInChI=1S/C22H36O3/c1-14-12-16(24)13-15-4-5-17-18-7-9-22(25,10-11-23)20(18,2)8-6-19(17)21(14,15)3/h14-15,17-19,23,25H,4-13H2,1-3H3/t14-,15-,17-,18-,19-,20-,21-,22+/m0/s1
InChIKeyCMVQRRQGZJBODT-KAZJRWOTSA-N
MW348.53 g/mol
LogP3.96
Rot. Bonds2

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

(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 13132673) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID13132673
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@H]1CC(=O)C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]4(O)CCO)[C@]21C
InChIInChI=1S/C22H36O3/c1-14-12-16(24)13-15-4-5-17-18-7-9-22(25,10-11-23)20(18,2)8-6-19(17)21(14,15)3/h14-15,17-19,23,25H,4-13H2,1-3H3/t14-,15-,17-,18-,19-,20-,21-,22+/m0/s1
InChIKeyCMVQRRQGZJBODT-KAZJRWOTSA-N
XLogP3.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-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

(1S,5S,8R,9S,10S,13S,14S,17S)-17-ethyl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13020882
(8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70360273
2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate
CID 13132675
(8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-1,10,13,16,16-pentamethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70466561
(8R,9R,10S,13S,14S)-17-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57126789
(1S,5S,8R,9R,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11869653
(1R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99568066
17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 2751561
(1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol
CID 88606147
17-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53461854
3-[(5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl propanoate
CID 13132651
1,2,17-trihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 21015402

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 13132673) is (1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@H]1CC(=O)C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]4(O)CCO)[C@]21C.
What is the InChIKey of (1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is CMVQRRQGZJBODT-KAZJRWOTSA-N. The full InChI is InChI=1S/C22H36O3/c1-14-12-16(24)13-15-4-5-17-18-7-9-22(25,10-11-23)20(18,2)8-6-19(17)21(14,15)3/h14-15,17-19,23,25H,4-13H2,1-3H3/t14-,15-,17-,18-,19-,20-,21-,22+/m0/s1.
What are the key properties of (1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 348.53 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 13132673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).