ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one

C23H40O2 — CID 145403388

IUPACethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESCC.CC12CCCCC1CC(=O)C1C2CCC2(C)C1CC[C@@H]2CCO
InChIInChI=1S/C21H34O2.C2H6/c1-20-10-4-3-5-15(20)13-18(23)19-16-7-6-14(9-12-22)21(16,2)11-8-17(19)20;1-2/h14-17,19,22H,3-13H2,1-2H3;1-2H3/t14-,15?,16?,17?,19?,20?,21?;/m1./s1
InChIKeyWVHOGVYOPITXJA-YPFDXNEGSA-N
MW348.57 g/mol
LogP5.62
Rot. Bonds2

About ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one

ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (PubChem CID 145403388) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Nameethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
PubChem CID145403388
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Nameethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESCC.CC12CCCCC1CC(=O)C1C2CCC2(C)C1CC[C@@H]2CCO
InChIInChI=1S/C21H34O2.C2H6/c1-20-10-4-3-5-15(20)13-18(23)19-16-7-6-14(9-12-22)21(16,2)11-8-17(19)20;1-2/h14-17,19,22H,3-13H2,1-2H3;1-2H3/t14-,15?,16?,17?,19?,20?,21?;/m1./s1
InChIKeyWVHOGVYOPITXJA-YPFDXNEGSA-N
XLogP5.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-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

10,13-dimethyl-17-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 145410563
(17R)-10,13-dimethyl-17-[3-(methylamino)propyl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 167013770
2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid
CID 142450699
(5R,8S,9S,10S,13R,14R)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125028492
2-(7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethanol;ethane
CID 142091721
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 99566283
(5S,8R,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11867989
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284023
(4R)-4-[(10S,13R,17R)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 145307226
4-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 3907272
(5R,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125031863
(17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane
CID 145403379

Frequently Asked Questions

What is the IUPAC name of ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (CID 145403388) is ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is CC.CC12CCCCC1CC(=O)C1C2CCC2(C)C1CC[C@@H]2CCO.
What is the InChIKey of ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is WVHOGVYOPITXJA-YPFDXNEGSA-N. The full InChI is InChI=1S/C21H34O2.C2H6/c1-20-10-4-3-5-15(20)13-18(23)19-16-7-6-14(9-12-22)21(16,2)11-8-17(19)20;1-2/h14-17,19,22H,3-13H2,1-2H3;1-2H3/t14-,15?,16?,17?,19?,20?,21?;/m1./s1.
What are the key properties of ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 348.57 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 145403388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).