3-[(16E)-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

C26H30N2O3S — CID 130315985

About 3-[(16E)-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

3-[(16E)-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 130315985) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is 3-[(16E)-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[(16E)-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 130315985
• Molecular Formula: C26H30N2O3S
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.20
• IUPAC Name: 3-[(16E)-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
• SMILES: Cc1cnc(NC(=O)CCC2/C(=C\O)C(=O)C3(C)CCC4c5ccccc5CCC4C23)s1
• InChI: InChI=1S/C26H30N2O3S/c1-15-13-27-25(32-15)28-22(30)10-9-20-21(14-29)24(31)26(2)12-11-18-17-6-4-3-5-16(17)7-8-19(18)23(20)26/h3-6,13-14,18-20,23,29H,7-12H2,1-2H3,(H,27,28,30)/b21-14+
• InChIKey: VLHMGUNZNSCHGY-KGENOOAVSA-N
• XLogP: 5.57
• 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	450.60
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(16E)-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 130315985) is 3-[(16E)-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

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

The canonical SMILES for 3-[(16E)-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is Cc1cnc(NC(=O)CCC2/C(=C\O)C(=O)C3(C)CCC4c5ccccc5CCC4C23)s1.

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

The InChIKey is VLHMGUNZNSCHGY-KGENOOAVSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-15-13-27-25(32-15)28-22(30)10-9-20-21(14-29)24(31)26(2)12-11-18-17-6-4-3-5-16(17)7-8-19(18)23(20)26/h3-6,13-14,18-20,23,29H,7-12H2,1-2H3,(H,27,28,30)/b21-14+.

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

3-[(16E)-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 450.60 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(16E)-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 130315985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).