(1'S,3R,3'S,7'aS)-5''-ethyl-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: 215666
• Molecular Formular: C33H33N3O6
• Molecular Mass: 567.63162
• Monoisotopic Mass: 567.23693579
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc(c(c(c1)OC)OC)OC)CCC4)C(=O)Nc1c3cc(cc1)CC)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(CC)cc1
• InChI: InChI=1S/C33H33N3O6/c1-5-18-12-13-23-21(15-18)33(31(39)35-23)32(20-9-6-7-10-22(20)34-30(32)38)27(24-11-8-14-36(24)33)28(37)19-16-25(40-2)29(42-4)26(17-19)41-3/h6-7,9-10,12-13,15-17,24,27H,5,8,11,14H2,1-4H3,(H,34,38)(H,35,39)/t24-,27-,32+,33+/m0/s1
• InChIKey: YAONODVEIISWDZ-VTQDICDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-5''-ethyl-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''-ethyl-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: 164271576
• PubChem CID: 16406232

CALCULATED PROPERTIES

• Acid pKa: 10.86001
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.0322948
• LogD (pH = 7.4): 3.7186625
• Log P: 4.1603518
• Molar Refractivity: 159.2028 cm^3
• Polarizability: 60.153564 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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