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

C34H53NO3 — CID 75269406

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

N-(4-butylphenyl)-4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide (PubChem CID 75269406) has the molecular formula C34H53NO3 and a molecular weight of 523.80 g/mol. Its IUPAC name is N-(4-butylphenyl)-4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide.

Molecular Properties

• Compound Name: N-(4-butylphenyl)-4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
• PubChem CID: 75269406
• Molecular Formula: C34H53NO3
• Molecular Weight: 523.80 g/mol
• Exact Mass: 523.40
• IUPAC Name: N-(4-butylphenyl)-4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
• SMILES: CCCCc1ccc(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CCC23C)cc1
• InChI: InChI=1S/C34H53NO3/c1-5-6-7-23-9-11-25(12-10-23)35-31(38)15-8-22(2)27-13-14-28-32-29(17-19-34(27,28)4)33(3)18-16-26(36)20-24(33)21-30(32)37/h9-12,22,24,26-30,32,36-37H,5-8,13-21H2,1-4H3,(H,35,38)
• InChIKey: KBXZUEDTIWIWEM-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.80
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-(4-butylphenyl)-4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide (CID 75269406) is N-(4-butylphenyl)-4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide.

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

The canonical SMILES for N-(4-butylphenyl)-4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide is CCCCc1ccc(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CCC23C)cc1.

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

The InChIKey is KBXZUEDTIWIWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53NO3/c1-5-6-7-23-9-11-25(12-10-23)35-31(38)15-8-22(2)27-13-14-28-32-29(17-19-34(27,28)4)33(3)18-16-26(36)20-24(33)21-30(32)37/h9-12,22,24,26-30,32,36-37H,5-8,13-21H2,1-4H3,(H,35,38).

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

N-(4-butylphenyl)-4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide has a molecular weight of 523.80 g/mol, XLogP of 7.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butylphenyl)-4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide is sourced from PubChem (CID 75269406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).