17-[5-[(4-chlorophenyl)methylamino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C31H48ClNO — CID 23277399

About 17-[5-[(4-chlorophenyl)methylamino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

17-[5-[(4-chlorophenyl)methylamino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 23277399) has the molecular formula C31H48ClNO and a molecular weight of 486.18 g/mol. Its IUPAC name is 17-[5-[(4-chlorophenyl)methylamino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 17-[5-[(4-chlorophenyl)methylamino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 23277399
• Molecular Formula: C31H48ClNO
• Molecular Weight: 486.18 g/mol
• Exact Mass: 485.34
• IUPAC Name: 17-[5-[(4-chlorophenyl)methylamino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(CCCNCc1ccc(Cl)cc1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C31H48ClNO/c1-21(5-4-18-33-20-22-6-9-24(32)10-7-22)27-12-13-28-26-11-8-23-19-25(34)14-16-30(23,2)29(26)15-17-31(27,28)3/h6-7,9-10,21,23,25-29,33-34H,4-5,8,11-20H2,1-3H3
• InChIKey: JBUOTGLOGRBWOI-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.18
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[5-[(4-chlorophenyl)methylamino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 17-[5-[(4-chlorophenyl)methylamino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 23277399) is 17-[5-[(4-chlorophenyl)methylamino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 17-[5-[(4-chlorophenyl)methylamino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 17-[5-[(4-chlorophenyl)methylamino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(CCCNCc1ccc(Cl)cc1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.

What is the InChIKey of 17-[5-[(4-chlorophenyl)methylamino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is JBUOTGLOGRBWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48ClNO/c1-21(5-4-18-33-20-22-6-9-24(32)10-7-22)27-12-13-28-26-11-8-23-19-25(34)14-16-30(23,2)29(26)15-17-31(27,28)3/h6-7,9-10,21,23,25-29,33-34H,4-5,8,11-20H2,1-3H3.

What are the key properties of 17-[5-[(4-chlorophenyl)methylamino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

17-[5-[(4-chlorophenyl)methylamino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 486.18 g/mol, XLogP of 7.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[5-[(4-chlorophenyl)methylamino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 23277399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).