3-[(13S)-3-methoxy-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

C26H32N2O3S — CID 91352331

About 3-[(13S)-3-methoxy-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-methoxy-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 91352331) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-[(13S)-3-methoxy-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-methoxy-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: 91352331
• Molecular Formula: C26H32N2O3S
• Molecular Weight: 452.62 g/mol
• Exact Mass: 452.21
• IUPAC Name: 3-[(13S)-3-methoxy-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: COc1cc2c(cc1CCC(=O)Nc1ncc(C)s1)C1CC[C@]3(C)C(=O)CCC3C1CC2
• InChI: InChI=1S/C26H32N2O3S/c1-15-14-27-25(32-15)28-24(30)9-5-17-12-20-16(13-22(17)31-3)4-6-19-18(20)10-11-26(2)21(19)7-8-23(26)29/h12-14,18-19,21H,4-11H2,1-3H3,(H,27,28,30)/t18?,19?,21?,26-/m0/s1
• InChIKey: JFEZVKAFPFFIPW-VSCBGOJPSA-N
• XLogP: 5.46
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.62
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(13S)-3-methoxy-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-methoxy-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 91352331) is 3-[(13S)-3-methoxy-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-methoxy-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-methoxy-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 COc1cc2c(cc1CCC(=O)Nc1ncc(C)s1)C1CC[C@]3(C)C(=O)CCC3C1CC2.

What is the InChIKey of 3-[(13S)-3-methoxy-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 JFEZVKAFPFFIPW-VSCBGOJPSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-15-14-27-25(32-15)28-24(30)9-5-17-12-20-16(13-22(17)31-3)4-6-19-18(20)10-11-26(2)21(19)7-8-23(26)29/h12-14,18-19,21H,4-11H2,1-3H3,(H,27,28,30)/t18?,19?,21?,26-/m0/s1.

What are the key properties of 3-[(13S)-3-methoxy-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-methoxy-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 452.62 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(13S)-3-methoxy-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 91352331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).