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)-N-(4-methoxyphenyl)pentanamide

C31H47NO4 — CID 118985599

About 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)-N-(4-methoxyphenyl)pentanamide

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)-N-(4-methoxyphenyl)pentanamide (PubChem CID 118985599) has the molecular formula C31H47NO4 and a molecular weight of 497.72 g/mol. Its IUPAC name is 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)-N-(4-methoxyphenyl)pentanamide.

Molecular Properties

• Compound Name: 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)-N-(4-methoxyphenyl)pentanamide
• PubChem CID: 118985599
• Molecular Formula: C31H47NO4
• Molecular Weight: 497.72 g/mol
• Exact Mass: 497.35
• IUPAC Name: 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)-N-(4-methoxyphenyl)pentanamide
• SMILES: COc1ccc(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CCC23C)cc1
• InChI: InChI=1S/C31H47NO4/c1-19(5-12-28(35)32-21-6-8-23(36-4)9-7-21)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(33)17-20(30)18-27(29)34/h6-9,19-20,22,24-27,29,33-34H,5,10-18H2,1-4H3,(H,32,35)
• InChIKey: SLDMGRWQYJUQTC-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.72
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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)-N-(4-methoxyphenyl)pentanamide?

The IUPAC name of 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)-N-(4-methoxyphenyl)pentanamide (CID 118985599) is 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)-N-(4-methoxyphenyl)pentanamide.

What is the SMILES notation for 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)-N-(4-methoxyphenyl)pentanamide?

The canonical SMILES for 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)-N-(4-methoxyphenyl)pentanamide is COc1ccc(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CCC23C)cc1.

What is the InChIKey of 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)-N-(4-methoxyphenyl)pentanamide?

The InChIKey is SLDMGRWQYJUQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO4/c1-19(5-12-28(35)32-21-6-8-23(36-4)9-7-21)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(33)17-20(30)18-27(29)34/h6-9,19-20,22,24-27,29,33-34H,5,10-18H2,1-4H3,(H,32,35).

What are the key properties of 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)-N-(4-methoxyphenyl)pentanamide?

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)-N-(4-methoxyphenyl)pentanamide has a molecular weight of 497.72 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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)-N-(4-methoxyphenyl)pentanamide is sourced from PubChem (CID 118985599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).