4-[(10S,13R,17S)-3-(3-aminopropoxy)-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,N-dipentylbutanamide

C36H66N2O2 — CID 155176787

About 4-[(10S,13R,17S)-3-(3-aminopropoxy)-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,N-dipentylbutanamide

4-[(10S,13R,17S)-3-(3-aminopropoxy)-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,N-dipentylbutanamide (PubChem CID 155176787) has the molecular formula C36H66N2O2 and a molecular weight of 558.94 g/mol. Its IUPAC name is 4-[(10S,13R,17S)-3-(3-aminopropoxy)-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,N-dipentylbutanamide.

Molecular Properties

• Compound Name: 4-[(10S,13R,17S)-3-(3-aminopropoxy)-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,N-dipentylbutanamide
• PubChem CID: 155176787
• Molecular Formula: C36H66N2O2
• Molecular Weight: 558.94 g/mol
• Exact Mass: 558.51
• IUPAC Name: 4-[(10S,13R,17S)-3-(3-aminopropoxy)-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,N-dipentylbutanamide
• SMILES: CCCCCN(CCCCC)C(=O)CCC[C@H]1CCC2C3CCC4CC(OCCCN)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C36H66N2O2/c1-5-7-9-24-38(25-10-8-6-2)34(39)14-11-13-28-16-18-32-31-17-15-29-27-30(40-26-12-23-37)19-21-36(29,4)33(31)20-22-35(28,32)3/h28-33H,5-27,37H2,1-4H3/t28-,29?,30?,31?,32?,33?,35+,36-/m0/s1
• InChIKey: OUOXZNFMWMNJJI-IVVVBKTRSA-N
• XLogP: 8.76
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.94
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(10S,13R,17S)-3-(3-aminopropoxy)-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,N-dipentylbutanamide?

The IUPAC name of 4-[(10S,13R,17S)-3-(3-aminopropoxy)-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,N-dipentylbutanamide (CID 155176787) is 4-[(10S,13R,17S)-3-(3-aminopropoxy)-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,N-dipentylbutanamide.

What is the SMILES notation for 4-[(10S,13R,17S)-3-(3-aminopropoxy)-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,N-dipentylbutanamide?

The canonical SMILES for 4-[(10S,13R,17S)-3-(3-aminopropoxy)-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,N-dipentylbutanamide is CCCCCN(CCCCC)C(=O)CCC[C@H]1CCC2C3CCC4CC(OCCCN)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 4-[(10S,13R,17S)-3-(3-aminopropoxy)-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,N-dipentylbutanamide?

The InChIKey is OUOXZNFMWMNJJI-IVVVBKTRSA-N. The full InChI is InChI=1S/C36H66N2O2/c1-5-7-9-24-38(25-10-8-6-2)34(39)14-11-13-28-16-18-32-31-17-15-29-27-30(40-26-12-23-37)19-21-36(29,4)33(31)20-22-35(28,32)3/h28-33H,5-27,37H2,1-4H3/t28-,29?,30?,31?,32?,33?,35+,36-/m0/s1.

What are the key properties of 4-[(10S,13R,17S)-3-(3-aminopropoxy)-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,N-dipentylbutanamide?

4-[(10S,13R,17S)-3-(3-aminopropoxy)-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,N-dipentylbutanamide has a molecular weight of 558.94 g/mol, XLogP of 8.76, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(10S,13R,17S)-3-(3-aminopropoxy)-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,N-dipentylbutanamide is sourced from PubChem (CID 155176787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).