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

C28H37N3O3S — CID 144765071

About 3-[(17E)-3-hydroxy-17-methoxyimino-2,4,13-trimethyl-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)-3-hydroxy-17-methoxyimino-2,4,13-trimethyl-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 144765071) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is 3-[(17E)-3-hydroxy-17-methoxyimino-2,4,13-trimethyl-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)-3-hydroxy-17-methoxyimino-2,4,13-trimethyl-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: 144765071
• Molecular Formula: C28H37N3O3S
• Molecular Weight: 495.69 g/mol
• Exact Mass: 495.26
• IUPAC Name: 3-[(17E)-3-hydroxy-17-methoxyimino-2,4,13-trimethyl-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(cc(C)c(O)c4C)C3CCC12C
• InChI: InChI=1S/C28H37N3O3S/c1-15-12-22-19(17(3)26(15)33)7-8-21-20(22)10-11-28(4)23(31-34-5)13-18(25(21)28)6-9-24(32)30-27-29-14-16(2)35-27/h12,14,18,20-21,25,33H,6-11,13H2,1-5H3,(H,29,30,32)/b31-23+
• InChIKey: ZXMCIKFCHHVCJY-UQRQXUALSA-N
• XLogP: 6.28
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.69
LogP ≤ 5	6.28
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)-3-hydroxy-17-methoxyimino-2,4,13-trimethyl-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)-3-hydroxy-17-methoxyimino-2,4,13-trimethyl-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 144765071) is 3-[(17E)-3-hydroxy-17-methoxyimino-2,4,13-trimethyl-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)-3-hydroxy-17-methoxyimino-2,4,13-trimethyl-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)-3-hydroxy-17-methoxyimino-2,4,13-trimethyl-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(cc(C)c(O)c4C)C3CCC12C.

What is the InChIKey of 3-[(17E)-3-hydroxy-17-methoxyimino-2,4,13-trimethyl-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 ZXMCIKFCHHVCJY-UQRQXUALSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-15-12-22-19(17(3)26(15)33)7-8-21-20(22)10-11-28(4)23(31-34-5)13-18(25(21)28)6-9-24(32)30-27-29-14-16(2)35-27/h12,14,18,20-21,25,33H,6-11,13H2,1-5H3,(H,29,30,32)/b31-23+.

What are the key properties of 3-[(17E)-3-hydroxy-17-methoxyimino-2,4,13-trimethyl-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)-3-hydroxy-17-methoxyimino-2,4,13-trimethyl-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 495.69 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(17E)-3-hydroxy-17-methoxyimino-2,4,13-trimethyl-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 144765071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).