N-[4-[(10S,13R,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]butyl]undecan-1-amine

C34H63N — CID 155188376

About N-[4-[(10S,13R,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]butyl]undecan-1-amine

N-[4-[(10S,13R,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]butyl]undecan-1-amine (PubChem CID 155188376) has the molecular formula C34H63N and a molecular weight of 485.89 g/mol. Its IUPAC name is N-[4-[(10S,13R,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]butyl]undecan-1-amine.

Molecular Properties

• Compound Name: N-[4-[(10S,13R,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]butyl]undecan-1-amine
• PubChem CID: 155188376
• Molecular Formula: C34H63N
• Molecular Weight: 485.89 g/mol
• Exact Mass: 485.50
• IUPAC Name: N-[4-[(10S,13R,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]butyl]undecan-1-amine
• SMILES: CCCCCCCCCCCNCCCC[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C34H63N/c1-4-5-6-7-8-9-10-11-15-26-35-27-16-13-18-29-20-22-31-30-21-19-28-17-12-14-24-33(28,2)32(30)23-25-34(29,31)3/h28-32,35H,4-27H2,1-3H3/t28?,29-,30?,31?,32?,33-,34+/m0/s1
• InChIKey: LORCVTZRCKNXQK-UUUPKPEKSA-N
• XLogP: 10.33
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.89
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(10S,13R,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]butyl]undecan-1-amine?

The IUPAC name of N-[4-[(10S,13R,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]butyl]undecan-1-amine (CID 155188376) is N-[4-[(10S,13R,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]butyl]undecan-1-amine.

What is the SMILES notation for N-[4-[(10S,13R,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]butyl]undecan-1-amine?

The canonical SMILES for N-[4-[(10S,13R,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]butyl]undecan-1-amine is CCCCCCCCCCCNCCCC[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of N-[4-[(10S,13R,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]butyl]undecan-1-amine?

The InChIKey is LORCVTZRCKNXQK-UUUPKPEKSA-N. The full InChI is InChI=1S/C34H63N/c1-4-5-6-7-8-9-10-11-15-26-35-27-16-13-18-29-20-22-31-30-21-19-28-17-12-14-24-33(28,2)32(30)23-25-34(29,31)3/h28-32,35H,4-27H2,1-3H3/t28?,29-,30?,31?,32?,33-,34+/m0/s1.

What are the key properties of N-[4-[(10S,13R,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]butyl]undecan-1-amine?

N-[4-[(10S,13R,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]butyl]undecan-1-amine has a molecular weight of 485.89 g/mol, XLogP of 10.33, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(10S,13R,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]butyl]undecan-1-amine is sourced from PubChem (CID 155188376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).