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

C31H55N3O2 — CID 138475309

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

6-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-2-(methylamino)hexanamide (PubChem CID 138475309) has the molecular formula C31H55N3O2 and a molecular weight of 501.80 g/mol. Its IUPAC name is 6-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-2-(methylamino)hexanamide.

Molecular Properties

• Compound Name: 6-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-2-(methylamino)hexanamide
• PubChem CID: 138475309
• Molecular Formula: C31H55N3O2
• Molecular Weight: 501.80 g/mol
• Exact Mass: 501.43
• IUPAC Name: 6-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-2-(methylamino)hexanamide
• SMILES: CNC(CCCCNC(=O)CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C)C(N)=O
• InChI: InChI=1S/C31H55N3O2/c1-21(11-16-28(35)34-20-8-6-10-27(33-4)29(32)36)24-14-15-25-23-13-12-22-9-5-7-18-30(22,2)26(23)17-19-31(24,25)3/h21-27,33H,5-20H2,1-4H3,(H2,32,36)(H,34,35)
• InChIKey: JMPBNWLVSMXXCW-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.80
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
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 6-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-2-(methylamino)hexanamide?

The IUPAC name of 6-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-2-(methylamino)hexanamide (CID 138475309) is 6-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-2-(methylamino)hexanamide.

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

The canonical SMILES for 6-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-2-(methylamino)hexanamide is CNC(CCCCNC(=O)CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C)C(N)=O.

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

The InChIKey is JMPBNWLVSMXXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N3O2/c1-21(11-16-28(35)34-20-8-6-10-27(33-4)29(32)36)24-14-15-25-23-13-12-22-9-5-7-18-30(22,2)26(23)17-19-31(24,25)3/h21-27,33H,5-20H2,1-4H3,(H2,32,36)(H,34,35).

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

6-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-2-(methylamino)hexanamide has a molecular weight of 501.80 g/mol, XLogP of 5.81, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-2-(methylamino)hexanamide is sourced from PubChem (CID 138475309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).