4-(3,12-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)-N-[(4-methoxyphenyl)methyl]pentanamide

C32H49NO4 — CID 163029393

About 4-(3,12-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)-N-[(4-methoxyphenyl)methyl]pentanamide

4-(3,12-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)-N-[(4-methoxyphenyl)methyl]pentanamide (PubChem CID 163029393) has the molecular formula C32H49NO4 and a molecular weight of 511.75 g/mol. Its IUPAC name is 4-(3,12-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)-N-[(4-methoxyphenyl)methyl]pentanamide.

Molecular Properties

• Compound Name: 4-(3,12-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)-N-[(4-methoxyphenyl)methyl]pentanamide
• PubChem CID: 163029393
• Molecular Formula: C32H49NO4
• Molecular Weight: 511.75 g/mol
• Exact Mass: 511.37
• IUPAC Name: 4-(3,12-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)-N-[(4-methoxyphenyl)methyl]pentanamide
• SMILES: COc1ccc(CNC(=O)CCC(C)C2CCC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C)cc1
• InChI: InChI=1S/C32H49NO4/c1-20(5-14-30(36)33-19-21-6-9-24(37-4)10-7-21)26-12-13-27-25-11-8-22-17-23(34)15-16-31(22,2)28(25)18-29(35)32(26,27)3/h6-7,9-10,20,22-23,25-29,34-35H,5,8,11-19H2,1-4H3,(H,33,36)
• InChIKey: SXQVUYJKMHMQFB-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.75
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(3,12-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)-N-[(4-methoxyphenyl)methyl]pentanamide?

The IUPAC name of 4-(3,12-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)-N-[(4-methoxyphenyl)methyl]pentanamide (CID 163029393) is 4-(3,12-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)-N-[(4-methoxyphenyl)methyl]pentanamide.

What is the SMILES notation for 4-(3,12-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)-N-[(4-methoxyphenyl)methyl]pentanamide?

The canonical SMILES for 4-(3,12-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)-N-[(4-methoxyphenyl)methyl]pentanamide is COc1ccc(CNC(=O)CCC(C)C2CCC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C)cc1.

What is the InChIKey of 4-(3,12-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)-N-[(4-methoxyphenyl)methyl]pentanamide?

The InChIKey is SXQVUYJKMHMQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NO4/c1-20(5-14-30(36)33-19-21-6-9-24(37-4)10-7-21)26-12-13-27-25-11-8-22-17-23(34)15-16-31(22,2)28(25)18-29(35)32(26,27)3/h6-7,9-10,20,22-23,25-29,34-35H,5,8,11-19H2,1-4H3,(H,33,36).

What are the key properties of 4-(3,12-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)-N-[(4-methoxyphenyl)methyl]pentanamide?

4-(3,12-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)-N-[(4-methoxyphenyl)methyl]pentanamide has a molecular weight of 511.75 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,12-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)-N-[(4-methoxyphenyl)methyl]pentanamide is sourced from PubChem (CID 163029393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).