(2'S,3R,3'S,7'aS)-7''-chloro-2'-(3,4-dimethoxybenzoyl)-5''-methyl-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

• ChemBase ID: 213577
• Molecular Formular: C31H28ClN3O5
• Molecular Mass: 558.02412
• Monoisotopic Mass: 557.17174869
• SMILES: [C@]12([C@@H]([C@@]3(N4[C@H]1CCC4)C(=O)Nc1c3cc(cc1Cl)C)C(=O)c1cc(c(cc1)OC)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)[C@@H]1[C@]2(C(=O)Nc3c2cc(C)cc3Cl)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C31H28ClN3O5/c1-16-13-19-25(20(32)14-16)34-29(38)31(19)27(26(36)17-10-11-22(39-2)23(15-17)40-3)30(24-9-6-12-35(24)31)18-7-4-5-8-21(18)33-28(30)37/h4-5,7-8,10-11,13-15,24,27H,6,9,12H2,1-3H3,(H,33,37)(H,34,38)/t24-,27-,30+,31+/m0/s1
• InChIKey: XEXABDNAKDLJKS-LQBYHZHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3R,3'S,7'aS)-7''-chloro-2'-(3,4-dimethoxybenzoyl)-5''-methyl-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione
• IUPAC Traditional name: (2'S,3R,3'S,7'aS)-7''-chloro-2'-(3,4-dimethoxybenzoyl)-5''-methyl-5',6',7',7'a-tetrahydro-1H,1''H,2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

Database IDs

• PubChem SID: 164269487
• PubChem CID: 16405118

CALCULATED PROPERTIES

• Acid pKa: 9.053829
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.892406
• LogD (pH = 7.4): 4.2190742
• Log P: 4.477499
• Molar Refractivity: 152.9434 cm^3
• Polarizability: 57.685802 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds