3-[(15R)-2-tert-butyl-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

C29H38N2O3S — CID 144765048

About 3-[(15R)-2-tert-butyl-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-[(15R)-2-tert-butyl-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 144765048) has the molecular formula C29H38N2O3S and a molecular weight of 494.70 g/mol. Its IUPAC name is 3-[(15R)-2-tert-butyl-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-[(15R)-2-tert-butyl-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: 144765048
• Molecular Formula: C29H38N2O3S
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.26
• IUPAC Name: 3-[(15R)-2-tert-butyl-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(C(C)(C)C)c(O)cc5CCC4C23)s1
• InChI: InChI=1S/C29H38N2O3S/c1-16-15-30-27(35-16)31-25(34)9-7-18-13-24(33)29(5)11-10-19-20(26(18)29)8-6-17-12-23(32)22(14-21(17)19)28(2,3)4/h12,14-15,18-20,26,32H,6-11,13H2,1-5H3,(H,30,31,34)
• InChIKey: DQYDPFIBCKHZRN-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.70
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(15R)-2-tert-butyl-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-[(15R)-2-tert-butyl-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 144765048) is 3-[(15R)-2-tert-butyl-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-[(15R)-2-tert-butyl-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-[(15R)-2-tert-butyl-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(C(C)(C)C)c(O)cc5CCC4C23)s1.

What is the InChIKey of 3-[(15R)-2-tert-butyl-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 DQYDPFIBCKHZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3S/c1-16-15-30-27(35-16)31-25(34)9-7-18-13-24(33)29(5)11-10-19-20(26(18)29)8-6-17-12-23(32)22(14-21(17)19)28(2,3)4/h12,14-15,18-20,26,32H,6-11,13H2,1-5H3,(H,30,31,34).

What are the key properties of 3-[(15R)-2-tert-butyl-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-[(15R)-2-tert-butyl-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 494.70 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(15R)-2-tert-butyl-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 144765048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).