4-(3-ethynyl-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

C25H38O2 — CID 142051791

About 4-(3-ethynyl-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

4-(3-ethynyl-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 (PubChem CID 142051791) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 4-(3-ethynyl-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.

Molecular Properties

• Compound Name: 4-(3-ethynyl-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
• PubChem CID: 142051791
• Molecular Formula: C25H38O2
• Molecular Weight: 370.58 g/mol
• Exact Mass: 370.29
• IUPAC Name: 4-(3-ethynyl-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
• SMILES: C#CC1CCC2(C)C(CCC3C4CCC(CCCC(=O)O)C4(C)CCC32)C1
• InChI: InChI=1S/C25H38O2/c1-4-17-12-14-25(3)19(16-17)8-10-20-21-11-9-18(6-5-7-23(26)27)24(21,2)15-13-22(20)25/h1,17-22H,5-16H2,2-3H3,(H,26,27)
• InChIKey: TXSXXHAHBPTEEB-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.58
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynyl-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?

The IUPAC name of 4-(3-ethynyl-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 142051791) is 4-(3-ethynyl-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.

What is the SMILES notation for 4-(3-ethynyl-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?

The canonical SMILES for 4-(3-ethynyl-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 is C#CC1CCC2(C)C(CCC3C4CCC(CCCC(=O)O)C4(C)CCC32)C1.

What is the InChIKey of 4-(3-ethynyl-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?

The InChIKey is TXSXXHAHBPTEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2/c1-4-17-12-14-25(3)19(16-17)8-10-20-21-11-9-18(6-5-7-23(26)27)24(21,2)15-13-22(20)25/h1,17-22H,5-16H2,2-3H3,(H,26,27).

What are the key properties of 4-(3-ethynyl-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?

4-(3-ethynyl-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 has a molecular weight of 370.58 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethynyl-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 is sourced from PubChem (CID 142051791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).