(8S,9S,10R,13S,14S,17R)-13-methyl-16-oxo-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid

C24H38O3 — CID 148549265

About (8S,9S,10R,13S,14S,17R)-13-methyl-16-oxo-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid

(8S,9S,10R,13S,14S,17R)-13-methyl-16-oxo-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid (PubChem CID 148549265) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-13-methyl-16-oxo-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17R)-13-methyl-16-oxo-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
• PubChem CID: 148549265
• Molecular Formula: C24H38O3
• Molecular Weight: 374.57 g/mol
• Exact Mass: 374.28
• IUPAC Name: (8S,9S,10R,13S,14S,17R)-13-methyl-16-oxo-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
• SMILES: CCC[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C(=O)O)[C@H]3CC[C@]12C
• InChI: InChI=1S/C24H38O3/c1-4-7-15(2)21-20(25)14-19-17-10-9-16-8-5-6-12-24(16,22(26)27)18(17)11-13-23(19,21)3/h15-19,21H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18+,19+,21+,23+,24-/m1/s1
• InChIKey: KMJXUDRFFXCAHZ-YEKFLHDCSA-N
• XLogP: 5.72
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.57
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-13-methyl-16-oxo-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid?

The IUPAC name of (8S,9S,10R,13S,14S,17R)-13-methyl-16-oxo-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid (CID 148549265) is (8S,9S,10R,13S,14S,17R)-13-methyl-16-oxo-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid.

What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-13-methyl-16-oxo-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid?

The canonical SMILES for (8S,9S,10R,13S,14S,17R)-13-methyl-16-oxo-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid is CCC[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C(=O)O)[C@H]3CC[C@]12C.

What is the InChIKey of (8S,9S,10R,13S,14S,17R)-13-methyl-16-oxo-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid?

The InChIKey is KMJXUDRFFXCAHZ-YEKFLHDCSA-N. The full InChI is InChI=1S/C24H38O3/c1-4-7-15(2)21-20(25)14-19-17-10-9-16-8-5-6-12-24(16,22(26)27)18(17)11-13-23(19,21)3/h15-19,21H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18+,19+,21+,23+,24-/m1/s1.

What are the key properties of (8S,9S,10R,13S,14S,17R)-13-methyl-16-oxo-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid?

(8S,9S,10R,13S,14S,17R)-13-methyl-16-oxo-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid has a molecular weight of 374.57 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17R)-13-methyl-16-oxo-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid is sourced from PubChem (CID 148549265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).