(1'S,2'R,3R,3'aS)-1'-(3,4-dimethoxybenzoyl)-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: 191073
• Molecular Formular: C38H34N2O8
• Molecular Mass: 646.68516
• Monoisotopic Mass: 646.23151606
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3cccc1)C(=O)c1cc(c(cc1)OC)OC)C(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)[C@H]1N2c3ccccc3C=C[C@H]2[C@]2([C@H]1C(=O)c1cc(OC)c(c(c1)OC)OC)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C38H34N2O8/c1-44-27-16-14-22(18-28(27)45-2)35(42)33-32(34(41)23-19-29(46-3)36(48-5)30(20-23)47-4)38(24-11-7-8-12-25(24)39-37(38)43)31-17-15-21-10-6-9-13-26(21)40(31)33/h6-20,31-33H,1-5H3,(H,39,43)/t31-,32+,33-,38+/m0/s1
• InChIKey: SEGKQGWIJDBKFM-AEBZVMFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,3R,3'aS)-1'-(3,4-dimethoxybenzoyl)-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'R,3R,3'aS)-1'-(3,4-dimethoxybenzoyl)-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: 164246983
• PubChem CID: 16397619

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 5.226197
• LogD (pH = 7.4): 5.223082
• Log P: 5.226237
• Molar Refractivity: 181.3382 cm^3
• Polarizability: 68.370575 Å^3
• Polar Surface Area: 112.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 9.533748

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds