4-[(8R,10S,13R)-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-propylpentanamide

C27H47NO — CID 145157664

About 4-[(8R,10S,13R)-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-propylpentanamide

4-[(8R,10S,13R)-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-propylpentanamide (PubChem CID 145157664) has the molecular formula C27H47NO and a molecular weight of 401.68 g/mol. Its IUPAC name is 4-[(8R,10S,13R)-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-propylpentanamide.

Molecular Properties

• Compound Name: 4-[(8R,10S,13R)-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-propylpentanamide
• PubChem CID: 145157664
• Molecular Formula: C27H47NO
• Molecular Weight: 401.68 g/mol
• Exact Mass: 401.37
• IUPAC Name: 4-[(8R,10S,13R)-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-propylpentanamide
• SMILES: CCCNC(=O)CCC(C)C1CCC2[C@@H]3CCC4CCCC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C27H47NO/c1-5-18-28-25(29)14-9-19(2)22-12-13-23-21-11-10-20-8-6-7-16-26(20,3)24(21)15-17-27(22,23)4/h19-24H,5-18H2,1-4H3,(H,28,29)/t19?,20?,21-,22?,23?,24?,26-,27+/m0/s1
• InChIKey: OFGUYRXDZPIFNK-ZMSKCGQHSA-N
• XLogP: 6.98
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.68
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-[(8R,10S,13R)-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-propylpentanamide?

The IUPAC name of 4-[(8R,10S,13R)-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-propylpentanamide (CID 145157664) is 4-[(8R,10S,13R)-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-propylpentanamide.

What is the SMILES notation for 4-[(8R,10S,13R)-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-propylpentanamide?

The canonical SMILES for 4-[(8R,10S,13R)-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-propylpentanamide is CCCNC(=O)CCC(C)C1CCC2[C@@H]3CCC4CCCC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of 4-[(8R,10S,13R)-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-propylpentanamide?

The InChIKey is OFGUYRXDZPIFNK-ZMSKCGQHSA-N. The full InChI is InChI=1S/C27H47NO/c1-5-18-28-25(29)14-9-19(2)22-12-13-23-21-11-10-20-8-6-7-16-26(20,3)24(21)15-17-27(22,23)4/h19-24H,5-18H2,1-4H3,(H,28,29)/t19?,20?,21-,22?,23?,24?,26-,27+/m0/s1.

What are the key properties of 4-[(8R,10S,13R)-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-propylpentanamide?

4-[(8R,10S,13R)-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-propylpentanamide has a molecular weight of 401.68 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8R,10S,13R)-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-propylpentanamide is sourced from PubChem (CID 145157664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).