3-[3,17-dihydroxy-17-(2-iminoethyl)-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

C27H35N3O3S — CID 123477663

About 3-[3,17-dihydroxy-17-(2-iminoethyl)-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-[3,17-dihydroxy-17-(2-iminoethyl)-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 123477663) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is 3-[3,17-dihydroxy-17-(2-iminoethyl)-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-[3,17-dihydroxy-17-(2-iminoethyl)-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: 123477663
• Molecular Formula: C27H35N3O3S
• Molecular Weight: 481.66 g/mol
• Exact Mass: 481.24
• IUPAC Name: 3-[3,17-dihydroxy-17-(2-iminoethyl)-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: [H]/N=C/CC1(O)CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(O)ccc4C3CCC21C
• InChI: InChI=1S/C27H35N3O3S/c1-16-15-29-25(34-16)30-23(32)8-4-18-14-27(33,11-12-28)26(2)10-9-21-20-7-5-19(31)13-17(20)3-6-22(21)24(18)26/h5,7,12-13,15,18,21-22,24,28,31,33H,3-4,6,8-11,14H2,1-2H3,(H,29,30,32)/b28-12+
• InChIKey: LLFVZIDQKLRPKI-KVSWJAHQSA-N
• XLogP: 5.43
• TPSA: 106.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,17-dihydroxy-17-(2-iminoethyl)-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-[3,17-dihydroxy-17-(2-iminoethyl)-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 123477663) is 3-[3,17-dihydroxy-17-(2-iminoethyl)-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-[3,17-dihydroxy-17-(2-iminoethyl)-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-[3,17-dihydroxy-17-(2-iminoethyl)-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 [H]/N=C/CC1(O)CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(O)ccc4C3CCC21C.

What is the InChIKey of 3-[3,17-dihydroxy-17-(2-iminoethyl)-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 LLFVZIDQKLRPKI-KVSWJAHQSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-16-15-29-25(34-16)30-23(32)8-4-18-14-27(33,11-12-28)26(2)10-9-21-20-7-5-19(31)13-17(20)3-6-22(21)24(18)26/h5,7,12-13,15,18,21-22,24,28,31,33H,3-4,6,8-11,14H2,1-2H3,(H,29,30,32)/b28-12+.

What are the key properties of 3-[3,17-dihydroxy-17-(2-iminoethyl)-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-[3,17-dihydroxy-17-(2-iminoethyl)-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 481.66 g/mol, XLogP of 5.43, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,17-dihydroxy-17-(2-iminoethyl)-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 123477663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).