(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C24H40O2 — CID 145429352

IUPAC(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](C1COC1)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C24H40O2/c1-15(16-13-26-14-16)20-6-7-21-19-5-4-17-12-18(25)8-10-23(17,2)22(19)9-11-24(20,21)3/h15-22,25H,4-14H2,1-3H3/t15-,17-,18-,19?,20-,21?,22?,23+,24-/m1/s1
InChIKeyQAKQVTOWHPGPIZ-AJZRHBFMSA-N
MW360.58 g/mol
LogP5.29
Rot. Bonds2

About (3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 145429352) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is (3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID145429352
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](C1COC1)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C24H40O2/c1-15(16-13-26-14-16)20-6-7-21-19-5-4-17-12-18(25)8-10-23(17,2)22(19)9-11-24(20,21)3/h15-22,25H,4-14H2,1-3H3/t15-,17-,18-,19?,20-,21?,22?,23+,24-/m1/s1
InChIKeyQAKQVTOWHPGPIZ-AJZRHBFMSA-N
XLogP5.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 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

(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-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 57287852
(5R,17S)-17-(1-hydroxyethyl)-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 130253955
(3R,8S,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-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 68570485
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-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 6452480
(3S,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-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 11887014
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 22215415
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163056959
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163056960
2-[(8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 154098351
(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70998507
(3S,5S,10S,13R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424997
(3R,5R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;sulfuric acid
CID 146442694

Frequently Asked Questions

What is the IUPAC name of (3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 145429352) is (3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](C1COC1)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is QAKQVTOWHPGPIZ-AJZRHBFMSA-N. The full InChI is InChI=1S/C24H40O2/c1-15(16-13-26-14-16)20-6-7-21-19-5-4-17-12-18(25)8-10-23(17,2)22(19)9-11-24(20,21)3/h15-22,25H,4-14H2,1-3H3/t15-,17-,18-,19?,20-,21?,22?,23+,24-/m1/s1.
What are the key properties of (3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 360.58 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 145429352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).