4-(6-ethyl-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)pentanoic acid

C26H44O3 — CID 123414536

About 4-(6-ethyl-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)pentanoic acid

4-(6-ethyl-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)pentanoic acid (PubChem CID 123414536) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 4-(6-ethyl-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)pentanoic acid.

Molecular Properties

• Compound Name: 4-(6-ethyl-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)pentanoic acid
• PubChem CID: 123414536
• Molecular Formula: C26H44O3
• Molecular Weight: 404.64 g/mol
• Exact Mass: 404.33
• IUPAC Name: 4-(6-ethyl-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)pentanoic acid
• SMILES: CCC1CC2C3CCC(C(C)CCC(=O)O)C3(C)CCC2C2(C)CCC(O)CC12
• InChI: InChI=1S/C26H44O3/c1-5-17-14-19-21-8-7-20(16(2)6-9-24(28)29)25(21,3)13-11-22(19)26(4)12-10-18(27)15-23(17)26/h16-23,27H,5-15H2,1-4H3,(H,28,29)
• InChIKey: HSZUVMCPJMHLOH-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.64
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-(6-ethyl-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)pentanoic acid?

The IUPAC name of 4-(6-ethyl-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)pentanoic acid (CID 123414536) is 4-(6-ethyl-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)pentanoic acid.

What is the SMILES notation for 4-(6-ethyl-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)pentanoic acid?

The canonical SMILES for 4-(6-ethyl-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)pentanoic acid is CCC1CC2C3CCC(C(C)CCC(=O)O)C3(C)CCC2C2(C)CCC(O)CC12.

What is the InChIKey of 4-(6-ethyl-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)pentanoic acid?

The InChIKey is HSZUVMCPJMHLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-5-17-14-19-21-8-7-20(16(2)6-9-24(28)29)25(21,3)13-11-22(19)26(4)12-10-18(27)15-23(17)26/h16-23,27H,5-15H2,1-4H3,(H,28,29).

What are the key properties of 4-(6-ethyl-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)pentanoic acid?

4-(6-ethyl-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)pentanoic acid has a molecular weight of 404.64 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-ethyl-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)pentanoic acid is sourced from PubChem (CID 123414536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).