(1'S,2'S,3R,3'aR)-1'-benzoyl-5',7'-dimethyl-2'-(3,4,5-trimethoxybenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 212504
• Molecular Formular: C38H34N2O6
• Molecular Mass: 614.68636
• Monoisotopic Mass: 614.24168682
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)c1ccccc1)c1c(C(=C3)C)cc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=C(c1c2ccc(c1)C)C
• InChI: InChI=1S/C38H34N2O6/c1-21-15-16-28-25(17-21)22(2)18-31-38(26-13-9-10-14-27(26)39-37(38)43)32(33(40(28)31)35(42)23-11-7-6-8-12-23)34(41)24-19-29(44-3)36(46-5)30(20-24)45-4/h6-20,31-33H,1-5H3,(H,39,43)/t31-,32+,33+,38-/m1/s1
• InChIKey: MQFQLGBFYQPCTR-NDTOYMFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-benzoyl-5',7'-dimethyl-2'-(3,4,5-trimethoxybenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
• IUPAC Traditional name: (1'S,2'S,3R,3'aR)-1'-benzoyl-5',7'-dimethyl-2'-(3,4,5-trimethoxybenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164268414
• PubChem CID: 16404498

CALCULATED PROPERTIES

• Acid pKa: 9.522974
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 6.3543544
• LogD (pH = 7.4): 6.3511615
• Log P: 6.3543954
• Molar Refractivity: 177.735 cm^3
• Polarizability: 66.92559 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds