3-[(13S,15R,17E)-3-hydroxy-2-iodo-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

C26H32IN3O3S — CID 87055082

About 3-[(13S,15R,17E)-3-hydroxy-2-iodo-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-[(13S,15R,17E)-3-hydroxy-2-iodo-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 87055082) has the molecular formula C26H32IN3O3S and a molecular weight of 593.53 g/mol. Its IUPAC name is 3-[(13S,15R,17E)-3-hydroxy-2-iodo-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-[(13S,15R,17E)-3-hydroxy-2-iodo-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: 87055082
• Molecular Formula: C26H32IN3O3S
• Molecular Weight: 593.53 g/mol
• Exact Mass: 593.12
• IUPAC Name: 3-[(13S,15R,17E)-3-hydroxy-2-iodo-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)C2C3CCc4cc(O)c(I)cc4C3CC[C@]12C
• InChI: InChI=1S/C26H32IN3O3S/c1-14-13-28-25(34-14)29-23(32)7-5-16-11-22(30-33-3)26(2)9-8-17-18(24(16)26)6-4-15-10-21(31)20(27)12-19(15)17/h10,12-13,16-18,24,31H,4-9,11H2,1-3H3,(H,28,29,32)/b30-22+/t16?,17?,18?,24?,26-/m1/s1
• InChIKey: MOWUTSRWEXZIBW-VAYXEJQCSA-N
• XLogP: 6.27
• 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	593.53
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(13S,15R,17E)-3-hydroxy-2-iodo-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-[(13S,15R,17E)-3-hydroxy-2-iodo-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 87055082) is 3-[(13S,15R,17E)-3-hydroxy-2-iodo-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-[(13S,15R,17E)-3-hydroxy-2-iodo-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-[(13S,15R,17E)-3-hydroxy-2-iodo-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)C2C3CCc4cc(O)c(I)cc4C3CC[C@]12C.

What is the InChIKey of 3-[(13S,15R,17E)-3-hydroxy-2-iodo-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 MOWUTSRWEXZIBW-VAYXEJQCSA-N. The full InChI is InChI=1S/C26H32IN3O3S/c1-14-13-28-25(34-14)29-23(32)7-5-16-11-22(30-33-3)26(2)9-8-17-18(24(16)26)6-4-15-10-21(31)20(27)12-19(15)17/h10,12-13,16-18,24,31H,4-9,11H2,1-3H3,(H,28,29,32)/b30-22+/t16?,17?,18?,24?,26-/m1/s1.

What are the key properties of 3-[(13S,15R,17E)-3-hydroxy-2-iodo-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-[(13S,15R,17E)-3-hydroxy-2-iodo-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 593.53 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(13S,15R,17E)-3-hydroxy-2-iodo-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 87055082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).