4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid

C24H40O4 — CID 155655665

IUPAC4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
SMILESC[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H](CCCC(=O)O)[C@@]12C
InChIInChI=1S/C24H40O4/c1-14-11-19-22(20(26)13-16-12-17(25)9-10-23(16,19)2)18-8-7-15(24(14,18)3)5-4-6-21(27)28/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19-,20+,22-,23-,24+/m0/s1
InChIKeyOPSOIGJQHMUZKU-JBSVZXSMSA-N
MW392.58 g/mol
LogP4.48
Rot. Bonds4

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

4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid (PubChem CID 155655665) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
PubChem CID155655665
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
SMILESC[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H](CCCC(=O)O)[C@@]12C
InChIInChI=1S/C24H40O4/c1-14-11-19-22(20(26)13-16-12-17(25)9-10-23(16,19)2)18-8-7-15(24(14,18)3)5-4-6-21(27)28/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19-,20+,22-,23-,24+/m0/s1
InChIKeyOPSOIGJQHMUZKU-JBSVZXSMSA-N
XLogP4.48
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic 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-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-dihydroxy-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 126498174
(5R)-5-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 57357262
4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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 155106591
4-[(8S)-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 138654434
4-[(3R,5R,10S,17S)-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]butanoic acid
CID 145414536
(4S)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 124906683
4-[(12R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 168841990
(4R)-4-[(3R,5S,7R,8R,9R,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 163059393
4-[(3R,5S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 45114537
(4R)-4-[(3R,7R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 70824975
4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-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 146583315
(4R)-4-[(3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283872

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid?
The IUPAC name of 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid (CID 155655665) is 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid.
What is the SMILES notation for 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid?
The canonical SMILES for 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid is C[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H](CCCC(=O)O)[C@@]12C.
What is the InChIKey of 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid?
The InChIKey is OPSOIGJQHMUZKU-JBSVZXSMSA-N. The full InChI is InChI=1S/C24H40O4/c1-14-11-19-22(20(26)13-16-12-17(25)9-10-23(16,19)2)18-8-7-15(24(14,18)3)5-4-6-21(27)28/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19-,20+,22-,23-,24+/m0/s1.
What are the key properties of 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid?
4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid has a molecular weight of 392.58 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid is sourced from PubChem (CID 155655665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).