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

• ChemBase ID: 215172
• Molecular Formular: C31H28ClN3O6
• Molecular Mass: 574.02352
• Monoisotopic Mass: 573.16666331
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc(c(c(c1)OC)OC)OC)CCC4)C(=O)Nc1c3cccc1Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1Cl
• InChI: InChI=1S/C31H28ClN3O6/c1-39-22-14-16(15-23(40-2)27(22)41-3)26(36)24-21-12-7-13-35(21)31(18-9-6-10-19(32)25(18)34-29(31)38)30(24)17-8-4-5-11-20(17)33-28(30)37/h4-6,8-11,14-15,21,24H,7,12-13H2,1-3H3,(H,33,37)(H,34,38)/t21-,24-,30+,31+/m0/s1
• InChIKey: FBXPYRVZIYTUAF-BHUDRIAESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271082
• PubChem CID: 16405798

CALCULATED PROPERTIES

• Acid pKa: 10.773629
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.4219162
• LogD (pH = 7.4): 3.6932197
• Log P: 3.8064065
• Molar Refractivity: 154.3654 cm^3
• Polarizability: 58.46317 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds