3-[(17E)-4-bromo-3-hydroxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

C26H32BrN3O3S — CID 130316015

About 3-[(17E)-4-bromo-3-hydroxy-17-methoxyimino-13-methyl-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-[(17E)-4-bromo-3-hydroxy-17-methoxyimino-13-methyl-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 130316015) has the molecular formula C26H32BrN3O3S and a molecular weight of 546.53 g/mol. Its IUPAC name is 3-[(17E)-4-bromo-3-hydroxy-17-methoxyimino-13-methyl-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-[(17E)-4-bromo-3-hydroxy-17-methoxyimino-13-methyl-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: 130316015
• Molecular Formula: C26H32BrN3O3S
• Molecular Weight: 546.53 g/mol
• Exact Mass: 545.13
• IUPAC Name: 3-[(17E)-4-bromo-3-hydroxy-17-methoxyimino-13-methyl-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: CO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4c(ccc(O)c4Br)C3CCC12C
• InChI: InChI=1S/C26H32BrN3O3S/c1-14-13-28-25(34-14)29-22(32)9-4-15-12-21(30-33-3)26(2)11-10-17-16-7-8-20(31)24(27)19(16)6-5-18(17)23(15)26/h7-8,13,15,17-18,23,31H,4-6,9-12H2,1-3H3,(H,28,29,32)/b30-21+
• InChIKey: WILAQVPWFTYUGC-MWAVMZGNSA-N
• XLogP: 6.42
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(17E)-4-bromo-3-hydroxy-17-methoxyimino-13-methyl-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-[(17E)-4-bromo-3-hydroxy-17-methoxyimino-13-methyl-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 130316015) is 3-[(17E)-4-bromo-3-hydroxy-17-methoxyimino-13-methyl-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-[(17E)-4-bromo-3-hydroxy-17-methoxyimino-13-methyl-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-[(17E)-4-bromo-3-hydroxy-17-methoxyimino-13-methyl-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 CO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4c(ccc(O)c4Br)C3CCC12C.

What is the InChIKey of 3-[(17E)-4-bromo-3-hydroxy-17-methoxyimino-13-methyl-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 WILAQVPWFTYUGC-MWAVMZGNSA-N. The full InChI is InChI=1S/C26H32BrN3O3S/c1-14-13-28-25(34-14)29-22(32)9-4-15-12-21(30-33-3)26(2)11-10-17-16-7-8-20(31)24(27)19(16)6-5-18(17)23(15)26/h7-8,13,15,17-18,23,31H,4-6,9-12H2,1-3H3,(H,28,29,32)/b30-21+.

What are the key properties of 3-[(17E)-4-bromo-3-hydroxy-17-methoxyimino-13-methyl-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-[(17E)-4-bromo-3-hydroxy-17-methoxyimino-13-methyl-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 546.53 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(17E)-4-bromo-3-hydroxy-17-methoxyimino-13-methyl-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 130316015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).