3-(2-ethyl-3-hydroxy-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide

C28H36N2O3S — CID 123198379

About 3-(2-ethyl-3-hydroxy-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide

3-(2-ethyl-3-hydroxy-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 123198379) has the molecular formula C28H36N2O3S and a molecular weight of 480.67 g/mol. Its IUPAC name is 3-(2-ethyl-3-hydroxy-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(2-ethyl-3-hydroxy-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 123198379
• Molecular Formula: C28H36N2O3S
• Molecular Weight: 480.67 g/mol
• Exact Mass: 480.24
• IUPAC Name: 3-(2-ethyl-3-hydroxy-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
• SMILES: CCc1cc2c(c(C)c1O)CCC1C2CCC2(C)C(=O)CC(CCC(=O)Nc3ncc(C)s3)C12
• InChI: InChI=1S/C28H36N2O3S/c1-5-17-12-22-19(16(3)26(17)33)7-8-21-20(22)10-11-28(4)23(31)13-18(25(21)28)6-9-24(32)30-27-29-14-15(2)34-27/h12,14,18,20-21,25,33H,5-11,13H2,1-4H3,(H,29,30,32)
• InChIKey: TXGZUVWOBLRTDF-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.67
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-3-hydroxy-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-(2-ethyl-3-hydroxy-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 123198379) is 3-(2-ethyl-3-hydroxy-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 3-(2-ethyl-3-hydroxy-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 3-(2-ethyl-3-hydroxy-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide is CCc1cc2c(c(C)c1O)CCC1C2CCC2(C)C(=O)CC(CCC(=O)Nc3ncc(C)s3)C12.

What is the InChIKey of 3-(2-ethyl-3-hydroxy-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is TXGZUVWOBLRTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3S/c1-5-17-12-22-19(16(3)26(17)33)7-8-21-20(22)10-11-28(4)23(31)13-18(25(21)28)6-9-24(32)30-27-29-14-15(2)34-27/h12,14,18,20-21,25,33H,5-11,13H2,1-4H3,(H,29,30,32).

What are the key properties of 3-(2-ethyl-3-hydroxy-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?

3-(2-ethyl-3-hydroxy-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 480.67 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethyl-3-hydroxy-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 123198379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).