1-{[(1R,4aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}-5-amino-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-pyrrol-3-one

• ChemBase ID: 220758
• Molecular Formular: C35H43N3O3S
• Molecular Mass: 585.79922
• Monoisotopic Mass: 585.30251325
• SMILES: C1(=C(N(CC1=O)C[C@]1(C2[C@@](c3c(cc(cc3)C(C)C)CC2)(CCC1)C)C)N)c1nc(cs1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1csc(n1)C1=C(N)N(CC1=O)C[C@]1(C)CCC[C@]2(C1CCc1c2ccc(c1)C(C)C)C
• InChI: InChI=1S/C35H43N3O3S/c1-21(2)22-8-11-25-23(16-22)10-13-30-34(3,14-7-15-35(25,30)4)20-38-18-27(39)31(32(38)36)33-37-26(19-42-33)24-9-12-28(40-5)29(17-24)41-6/h8-9,11-12,16-17,19,21,30H,7,10,13-15,18,20,36H2,1-6H3/t30?,34-,35+/m0/s1
• InChIKey: ZRSJTZZHZQWVNB-NSAPJXRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(1R,4aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}-5-amino-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-pyrrol-3-one
• IUPAC Traditional name: 1-{[(1R,4aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl}-5-amino-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-one

Database IDs

• PubChem SID: 164276668
• PubChem CID: 42648659

CALCULATED PROPERTIES

• Acid pKa: 1.3885307
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.8428373
• LogD (pH = 7.4): 5.458011
• Log P: 5.854022
• Molar Refractivity: 178.9924 cm^3
• Polarizability: 66.59529 Å^3
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds