(1'S,3R,3'S,7'aS)-5''-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: 215388
• 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)Nc1c3cc(cc1)Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(Cl)cc1
• InChI: InChI=1S/C31H28ClN3O6/c1-39-23-13-16(14-24(40-2)27(23)41-3)26(36)25-22-9-6-12-35(22)31(19-15-17(32)10-11-21(19)34-29(31)38)30(25)18-7-4-5-8-20(18)33-28(30)37/h4-5,7-8,10-11,13-15,22,25H,6,9,12H2,1-3H3,(H,33,37)(H,34,38)/t22-,25-,30+,31+/m0/s1
• InChIKey: GNVOSTVXFDIHMN-JZMUPVMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-5''-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)-5''-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: 164271298
• PubChem CID: 16405987

CALCULATED PROPERTIES

• Acid pKa: 10.851938
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.4361365
• LogD (pH = 7.4): 3.696712
• Log P: 3.8064065
• Molar Refractivity: 154.3654 cm^3
• Polarizability: 58.447037 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds