4-[(13S,15R,17S)-17-hydroxy-13-methyl-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide

C31H42N2O4S — CID 126714193

About 4-[(13S,15R,17S)-17-hydroxy-13-methyl-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide

4-[(13S,15R,17S)-17-hydroxy-13-methyl-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide (PubChem CID 126714193) has the molecular formula C31H42N2O4S and a molecular weight of 538.75 g/mol. Its IUPAC name is 4-[(13S,15R,17S)-17-hydroxy-13-methyl-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-[(13S,15R,17S)-17-hydroxy-13-methyl-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide
• PubChem CID: 126714193
• Molecular Formula: C31H42N2O4S
• Molecular Weight: 538.75 g/mol
• Exact Mass: 538.29
• IUPAC Name: 4-[(13S,15R,17S)-17-hydroxy-13-methyl-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide
• SMILES: Cc1cnc(NC(=O)CCCC2C[C@H](O)[C@@]3(C)CCC4c5ccc(OC6CCCCO6)cc5CCC4C23)s1
• InChI: InChI=1S/C31H42N2O4S/c1-19-18-32-30(38-19)33-27(35)7-5-6-21-17-26(34)31(2)14-13-24-23-12-10-22(37-28-8-3-4-15-36-28)16-20(23)9-11-25(24)29(21)31/h10,12,16,18,21,24-26,28-29,34H,3-9,11,13-15,17H2,1-2H3,(H,32,33,35)/t21?,24?,25?,26-,28?,29?,31+/m0/s1
• InChIKey: RKOMCEUDTGEJFB-PRAQHSCGSA-N
• XLogP: 6.61
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.75
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(13S,15R,17S)-17-hydroxy-13-methyl-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide?

The IUPAC name of 4-[(13S,15R,17S)-17-hydroxy-13-methyl-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide (CID 126714193) is 4-[(13S,15R,17S)-17-hydroxy-13-methyl-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide.

What is the SMILES notation for 4-[(13S,15R,17S)-17-hydroxy-13-methyl-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide?

The canonical SMILES for 4-[(13S,15R,17S)-17-hydroxy-13-methyl-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide is Cc1cnc(NC(=O)CCCC2C[C@H](O)[C@@]3(C)CCC4c5ccc(OC6CCCCO6)cc5CCC4C23)s1.

What is the InChIKey of 4-[(13S,15R,17S)-17-hydroxy-13-methyl-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide?

The InChIKey is RKOMCEUDTGEJFB-PRAQHSCGSA-N. The full InChI is InChI=1S/C31H42N2O4S/c1-19-18-32-30(38-19)33-27(35)7-5-6-21-17-26(34)31(2)14-13-24-23-12-10-22(37-28-8-3-4-15-36-28)16-20(23)9-11-25(24)29(21)31/h10,12,16,18,21,24-26,28-29,34H,3-9,11,13-15,17H2,1-2H3,(H,32,33,35)/t21?,24?,25?,26-,28?,29?,31+/m0/s1.

What are the key properties of 4-[(13S,15R,17S)-17-hydroxy-13-methyl-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide?

4-[(13S,15R,17S)-17-hydroxy-13-methyl-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 538.75 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(13S,15R,17S)-17-hydroxy-13-methyl-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 126714193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).