(1'S,3R,3'S,7'aS)-7''-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: 215564
• 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)Nc1c3cccc1CC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCc1cccc2c1NC(=O)[C@@]12N2CCC[C@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C33H33N3O6/c1-5-18-10-8-12-21-27(18)35-31(39)33(21)32(20-11-6-7-13-22(20)34-30(32)38)26(23-14-9-15-36(23)33)28(37)19-16-24(40-2)29(42-4)25(17-19)41-3/h6-8,10-13,16-17,23,26H,5,9,14-15H2,1-4H3,(H,34,38)(H,35,39)/t23-,26-,32+,33+/m0/s1
• InChIKey: UTQFEYHQIFMLLP-GIHVEBPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-7''-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)-7''-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: 164271474
• PubChem CID: 16406140

CALCULATED PROPERTIES

• Acid pKa: 10.856616
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.0193439
• LogD (pH = 7.4): 3.709906
• Log P: 4.1603518
• Molar Refractivity: 159.2028 cm^3
• Polarizability: 60.15453 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds