(4R)-4-(7-hydroxy-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

C27H47NO2 — CID 167055099

About (4R)-4-(7-hydroxy-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

(4R)-4-(7-hydroxy-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 167055099) has the molecular formula C27H47NO2 and a molecular weight of 417.68 g/mol. Its IUPAC name is (4R)-4-(7-hydroxy-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: (4R)-4-(7-hydroxy-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: 167055099
• Molecular Formula: C27H47NO2
• Molecular Weight: 417.68 g/mol
• Exact Mass: 417.36
• IUPAC Name: (4R)-4-(7-hydroxy-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)CC[C@@H](C)C1CCC2C3C(O)CC4CCCCC4(C)C3CCC21C
• InChI: InChI=1S/C27H47NO2/c1-5-16-28-24(30)12-9-18(2)20-10-11-21-25-22(13-15-27(20,21)4)26(3)14-7-6-8-19(26)17-23(25)29/h18-23,25,29H,5-17H2,1-4H3,(H,28,30)/t18-,19?,20?,21?,22?,23?,25?,26?,27?/m1/s1
• InChIKey: KOBKZMVPKBYDDA-YDNIVWEPSA-N
• XLogP: 5.95
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.68
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(7-hydroxy-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 (4R)-4-(7-hydroxy-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 167055099) is (4R)-4-(7-hydroxy-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 (4R)-4-(7-hydroxy-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 (4R)-4-(7-hydroxy-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)CC[C@@H](C)C1CCC2C3C(O)CC4CCCCC4(C)C3CCC21C.

What is the InChIKey of (4R)-4-(7-hydroxy-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 KOBKZMVPKBYDDA-YDNIVWEPSA-N. The full InChI is InChI=1S/C27H47NO2/c1-5-16-28-24(30)12-9-18(2)20-10-11-21-25-22(13-15-27(20,21)4)26(3)14-7-6-8-19(26)17-23(25)29/h18-23,25,29H,5-17H2,1-4H3,(H,28,30)/t18-,19?,20?,21?,22?,23?,25?,26?,27?/m1/s1.

What are the key properties of (4R)-4-(7-hydroxy-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?

(4R)-4-(7-hydroxy-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 417.68 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(7-hydroxy-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 167055099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).