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

C23H38O3 — CID 154116049

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

(2S)-2-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutanoic acid (PubChem CID 154116049) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (2S)-2-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutanoic acid
• PubChem CID: 154116049
• Molecular Formula: C23H38O3
• Molecular Weight: 362.55 g/mol
• Exact Mass: 362.28
• IUPAC Name: (2S)-2-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutanoic acid
• SMILES: CC[C@@](O)(C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C23H38O3/c1-4-23(26,20(24)25)19-11-10-17-16-9-8-15-7-5-6-13-21(15,2)18(16)12-14-22(17,19)3/h15-19,26H,4-14H2,1-3H3,(H,24,25)/t15?,16-,17-,18-,19-,21-,22-,23-/m0/s1
• InChIKey: XFHGTQORHCLWSM-VNVJYPCXSA-N
• XLogP: 5.26
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.55
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutanoic acid (CID 154116049) is (2S)-2-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutanoic acid?

The canonical SMILES for (2S)-2-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutanoic acid is CC[C@@](O)(C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (2S)-2-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutanoic acid?

The InChIKey is XFHGTQORHCLWSM-VNVJYPCXSA-N. The full InChI is InChI=1S/C23H38O3/c1-4-23(26,20(24)25)19-11-10-17-16-9-8-15-7-5-6-13-21(15,2)18(16)12-14-22(17,19)3/h15-19,26H,4-14H2,1-3H3,(H,24,25)/t15?,16-,17-,18-,19-,21-,22-,23-/m0/s1.

What are the key properties of (2S)-2-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutanoic acid?

(2S)-2-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutanoic acid has a molecular weight of 362.55 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutanoic acid is sourced from PubChem (CID 154116049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).