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

C25H30N2O3S — CID 91154586

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

3-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 91154586) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 3-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 91154586
• Molecular Formula: C25H30N2O3S
• Molecular Weight: 438.59 g/mol
• Exact Mass: 438.20
• IUPAC Name: 3-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
• SMILES: Cc1cnc(NC(=O)CCc2cc3c(cc2O)CCC2C3CC[C@]3(C)C(=O)CCC23)s1
• InChI: InChI=1S/C25H30N2O3S/c1-14-13-26-24(31-14)27-23(30)8-4-16-11-19-15(12-21(16)28)3-5-18-17(19)9-10-25(2)20(18)6-7-22(25)29/h11-13,17-18,20,28H,3-10H2,1-2H3,(H,26,27,30)/t17?,18?,20?,25-/m0/s1
• InChIKey: GOLUSNQRENNEIY-UCATYVEHSA-N
• XLogP: 5.15
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 91154586) is 3-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

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

The canonical SMILES for 3-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is Cc1cnc(NC(=O)CCc2cc3c(cc2O)CCC2C3CC[C@]3(C)C(=O)CCC23)s1.

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

The InChIKey is GOLUSNQRENNEIY-UCATYVEHSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-14-13-26-24(31-14)27-23(30)8-4-16-11-19-15(12-21(16)28)3-5-18-17(19)9-10-25(2)20(18)6-7-22(25)29/h11-13,17-18,20,28H,3-10H2,1-2H3,(H,26,27,30)/t17?,18?,20?,25-/m0/s1.

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

3-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 438.59 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 91154586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).