4-[(5S,8S,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]-N-nonadecylbutanamide

C42H77NO — CID 146539574

About 4-[(5S,8S,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]-N-nonadecylbutanamide

4-[(5S,8S,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]-N-nonadecylbutanamide (PubChem CID 146539574) has the molecular formula C42H77NO and a molecular weight of 612.08 g/mol. Its IUPAC name is 4-[(5S,8S,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]-N-nonadecylbutanamide.

Molecular Properties

• Compound Name: 4-[(5S,8S,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]-N-nonadecylbutanamide
• PubChem CID: 146539574
• Molecular Formula: C42H77NO
• Molecular Weight: 612.08 g/mol
• Exact Mass: 611.60
• IUPAC Name: 4-[(5S,8S,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]-N-nonadecylbutanamide
• SMILES: CCCCCCCCCCCCCCCCCCCNC(=O)CCC[C@H]1CCC2[C@@H]3CC[C@@H]4CCCC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C42H77NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-43-40(44)26-23-25-36-28-30-38-37-29-27-35-24-20-21-32-41(35,2)39(37)31-33-42(36,38)3/h35-39H,4-34H2,1-3H3,(H,43,44)/t35-,36-,37-,38?,39?,41-,42+/m0/s1
• InChIKey: DBUCLQHUUCNBOR-YGHQTZHJSA-N
• XLogP: 12.97
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.08
LogP ≤ 5	12.97
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 4-[(5S,8S,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]-N-nonadecylbutanamide?

The IUPAC name of 4-[(5S,8S,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]-N-nonadecylbutanamide (CID 146539574) is 4-[(5S,8S,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]-N-nonadecylbutanamide.

What is the SMILES notation for 4-[(5S,8S,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]-N-nonadecylbutanamide?

The canonical SMILES for 4-[(5S,8S,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]-N-nonadecylbutanamide is CCCCCCCCCCCCCCCCCCCNC(=O)CCC[C@H]1CCC2[C@@H]3CC[C@@H]4CCCC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 4-[(5S,8S,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]-N-nonadecylbutanamide?

The InChIKey is DBUCLQHUUCNBOR-YGHQTZHJSA-N. The full InChI is InChI=1S/C42H77NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-43-40(44)26-23-25-36-28-30-38-37-29-27-35-24-20-21-32-41(35,2)39(37)31-33-42(36,38)3/h35-39H,4-34H2,1-3H3,(H,43,44)/t35-,36-,37-,38?,39?,41-,42+/m0/s1.

What are the key properties of 4-[(5S,8S,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]-N-nonadecylbutanamide?

4-[(5S,8S,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]-N-nonadecylbutanamide has a molecular weight of 612.08 g/mol, XLogP of 12.97, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S,8S,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]-N-nonadecylbutanamide is sourced from PubChem (CID 146539574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).