ethane;2-(6-ethyl-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

C25H42O3 — CID 142450723

IUPACethane;2-(6-ethyl-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
SMILESCC.CCC1C(=O)C2C3CCC(CC(=O)O)C3(C)CCC2C2(C)CCCCC12
InChIInChI=1S/C23H36O3.C2H6/c1-4-15-16-7-5-6-11-23(16,3)18-10-12-22(2)14(13-19(24)25)8-9-17(22)20(18)21(15)26;1-2/h14-18,20H,4-13H2,1-3H3,(H,24,25);1-2H3
InChIKeyVFWWTYYIJQUSOV-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.35
Rot. Bonds3

About ethane;2-(6-ethyl-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

ethane;2-(6-ethyl-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 (PubChem CID 142450723) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is ethane;2-(6-ethyl-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.

Molecular Properties

Compound Nameethane;2-(6-ethyl-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
PubChem CID142450723
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Nameethane;2-(6-ethyl-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
SMILESCC.CCC1C(=O)C2C3CCC(CC(=O)O)C3(C)CCC2C2(C)CCCCC12
InChIInChI=1S/C23H36O3.C2H6/c1-4-15-16-7-5-6-11-23(16,3)18-10-12-22(2)14(13-19(24)25)8-9-17(22)20(18)21(15)26;1-2/h14-18,20H,4-13H2,1-3H3,(H,24,25);1-2H3
InChIKeyVFWWTYYIJQUSOV-UHFFFAOYSA-N
XLogP6.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethane;2-(6-ethyl-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 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

4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145049546
2-methylpropoxycarbonyl 2-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetate
CID 142450649
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
(6R,9S)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 142366145
4-(6-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal
CID 145364643
2-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 138655064
(3R)-3-[(3R,6R,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 163478405
sodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate
CID 153281093
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
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
(2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 146651703
4-(6-ethyl-7-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)butanoic acid
CID 155133409

Frequently Asked Questions

What is the IUPAC name of ethane;2-(6-ethyl-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?
The IUPAC name of ethane;2-(6-ethyl-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 142450723) is ethane;2-(6-ethyl-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.
What is the SMILES notation for ethane;2-(6-ethyl-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?
The canonical SMILES for ethane;2-(6-ethyl-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 is CC.CCC1C(=O)C2C3CCC(CC(=O)O)C3(C)CCC2C2(C)CCCCC12.
What is the InChIKey of ethane;2-(6-ethyl-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?
The InChIKey is VFWWTYYIJQUSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3.C2H6/c1-4-15-16-7-5-6-11-23(16,3)18-10-12-22(2)14(13-19(24)25)8-9-17(22)20(18)21(15)26;1-2/h14-18,20H,4-13H2,1-3H3,(H,24,25);1-2H3.
What are the key properties of ethane;2-(6-ethyl-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?
ethane;2-(6-ethyl-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 has a molecular weight of 390.61 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(6-ethyl-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 is sourced from PubChem (CID 142450723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).