3-(2-chloro-3-hydroxy-13-methyl-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

C25H29ClN2O3S — CID 123599068

About 3-(2-chloro-3-hydroxy-13-methyl-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-chloro-3-hydroxy-13-methyl-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 123599068) has the molecular formula C25H29ClN2O3S and a molecular weight of 473.04 g/mol. Its IUPAC name is 3-(2-chloro-3-hydroxy-13-methyl-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-chloro-3-hydroxy-13-methyl-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: 123599068
• Molecular Formula: C25H29ClN2O3S
• Molecular Weight: 473.04 g/mol
• Exact Mass: 472.16
• IUPAC Name: 3-(2-chloro-3-hydroxy-13-methyl-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: Cc1cnc(NC(=O)CCC2CC(=O)C3(C)CCC4c5cc(Cl)c(O)cc5CCC4C23)s1
• InChI: InChI=1S/C25H29ClN2O3S/c1-13-12-27-24(32-13)28-22(31)6-4-15-10-21(30)25(2)8-7-16-17(23(15)25)5-3-14-9-20(29)19(26)11-18(14)16/h9,11-12,15-17,23,29H,3-8,10H2,1-2H3,(H,27,28,31)
• InChIKey: BBQLOFVXMLYYLX-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.04
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-hydroxy-13-methyl-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-chloro-3-hydroxy-13-methyl-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 123599068) is 3-(2-chloro-3-hydroxy-13-methyl-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-chloro-3-hydroxy-13-methyl-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-chloro-3-hydroxy-13-methyl-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 Cc1cnc(NC(=O)CCC2CC(=O)C3(C)CCC4c5cc(Cl)c(O)cc5CCC4C23)s1.

What is the InChIKey of 3-(2-chloro-3-hydroxy-13-methyl-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 BBQLOFVXMLYYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3S/c1-13-12-27-24(32-13)28-22(31)6-4-15-10-21(30)25(2)8-7-16-17(23(15)25)5-3-14-9-20(29)19(26)11-18(14)16/h9,11-12,15-17,23,29H,3-8,10H2,1-2H3,(H,27,28,31).

What are the key properties of 3-(2-chloro-3-hydroxy-13-methyl-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-chloro-3-hydroxy-13-methyl-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 473.04 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-3-hydroxy-13-methyl-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 123599068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).