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-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrol-3-one

• ChemBase ID: 221094
• Molecular Formular: C28H37N3OS
• Molecular Mass: 463.67788
• Monoisotopic Mass: 463.26573382
• SMILES: C1(=C(N(CC1=O)C[C@]1(C2[C@@](c3c(cc(cc3)C(C)C)CC2)(CCC1)C)C)N)c1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)C1=C(N)N(CC1=O)C[C@]1(C)CCC[C@]2(C1CCc1c2ccc(c1)C(C)C)C
• InChI: InChI=1S/C28H37N3OS/c1-17(2)19-7-9-21-20(13-19)8-10-23-27(4,11-6-12-28(21,23)5)16-31-14-22(32)24(25(31)29)26-30-18(3)15-33-26/h7,9,13,15,17,23H,6,8,10-12,14,16,29H2,1-5H3/t23?,27-,28+/m0/s1
• InChIKey: CEPNGHGFYWXADQ-WHWDJVTISA-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-methyl-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-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-one

Database IDs

• PubChem SID: 164277004
• PubChem CID: 42648728

CALCULATED PROPERTIES

• Acid pKa: 1.5211833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.415294
• LogD (pH = 7.4): 3.8874147
• Log P: 4.4352922
• Molar Refractivity: 145.8933 cm^3
• Polarizability: 52.36069 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds