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

• ChemBase ID: 221323
• Molecular Formular: C29H39N3OS
• Molecular Mass: 477.70446
• Monoisotopic Mass: 477.28138388
• SMILES: C1(=C(N(CC1=O)C[C@]1(C2[C@@](c3c(cc(cc3)C(C)C)CC2)(CCC1)C)C)N)c1nc(c(s1)C)C
• Canonical SMILES: CC(c1ccc2c(c1)CCC1[C@]2(C)CCC[C@@]1(C)CN1CC(=O)C(=C1N)c1sc(c(n1)C)C)C
• InChI: InChI=1S/C29H39N3OS/c1-17(2)20-8-10-22-21(14-20)9-11-24-28(5,12-7-13-29(22,24)6)16-32-15-23(33)25(26(32)30)27-31-18(3)19(4)34-27/h8,10,14,17,24H,7,9,11-13,15-16,30H2,1-6H3/t24?,28-,29+/m0/s1
• InChIKey: ULCIZPKXBYEOTI-RENJQWLISA-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-(dimethyl-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-(dimethyl-1,3-thiazol-2-yl)-2H-pyrrol-3-one

Database IDs

• PubChem SID: 164277233
• PubChem CID: 42648778

CALCULATED PROPERTIES

• Acid pKa: 0.56712043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.977067
• LogD (pH = 7.4): 4.5129967
• Log P: 4.992065
• Molar Refractivity: 150.9496 cm^3
• Polarizability: 54.122715 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