3-[(13S,15R)-2-iodo-3-methoxy-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

C26H31IN2O3S — CID 90468388

About 3-[(13S,15R)-2-iodo-3-methoxy-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-[(13S,15R)-2-iodo-3-methoxy-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 90468388) has the molecular formula C26H31IN2O3S and a molecular weight of 578.52 g/mol. Its IUPAC name is 3-[(13S,15R)-2-iodo-3-methoxy-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-[(13S,15R)-2-iodo-3-methoxy-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: 90468388
• Molecular Formula: C26H31IN2O3S
• Molecular Weight: 578.52 g/mol
• Exact Mass: 578.11
• IUPAC Name: 3-[(13S,15R)-2-iodo-3-methoxy-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: COc1cc2c(cc1I)C1CC[C@]3(C)C(=O)CC(CCC(=O)Nc4ncc(C)s4)C3C1CC2
• InChI: InChI=1S/C26H31IN2O3S/c1-14-13-28-25(33-14)29-23(31)7-5-16-11-22(30)26(2)9-8-17-18(24(16)26)6-4-15-10-21(32-3)20(27)12-19(15)17/h10,12-13,16-18,24H,4-9,11H2,1-3H3,(H,28,29,31)/t16?,17?,18?,24?,26-/m1/s1
• InChIKey: RQAQCLCATZPZJA-BZPPFLNXSA-N
• XLogP: 6.13
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(13S,15R)-2-iodo-3-methoxy-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-[(13S,15R)-2-iodo-3-methoxy-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 90468388) is 3-[(13S,15R)-2-iodo-3-methoxy-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-[(13S,15R)-2-iodo-3-methoxy-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-[(13S,15R)-2-iodo-3-methoxy-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 COc1cc2c(cc1I)C1CC[C@]3(C)C(=O)CC(CCC(=O)Nc4ncc(C)s4)C3C1CC2.

What is the InChIKey of 3-[(13S,15R)-2-iodo-3-methoxy-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 RQAQCLCATZPZJA-BZPPFLNXSA-N. The full InChI is InChI=1S/C26H31IN2O3S/c1-14-13-28-25(33-14)29-23(31)7-5-16-11-22(30)26(2)9-8-17-18(24(16)26)6-4-15-10-21(32-3)20(27)12-19(15)17/h10,12-13,16-18,24H,4-9,11H2,1-3H3,(H,28,29,31)/t16?,17?,18?,24?,26-/m1/s1.

What are the key properties of 3-[(13S,15R)-2-iodo-3-methoxy-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-[(13S,15R)-2-iodo-3-methoxy-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 578.52 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(13S,15R)-2-iodo-3-methoxy-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 90468388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).