(1'S,3R,3'S,7'aS)-5''-ethyl-1'-(3-propoxybenzoyl)-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: 211920
• Molecular Formular: C33H33N3O4
• Molecular Mass: 535.63282
• Monoisotopic Mass: 535.24710655
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc(OCCC)ccc1)CCC4)C(=O)Nc1c3cc(cc1)CC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCCOc1cccc(c1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(CC)cc1
• InChI: InChI=1S/C33H33N3O4/c1-3-17-40-22-10-7-9-21(19-22)29(37)28-27-13-8-16-36(27)33(24-18-20(4-2)14-15-26(24)35-31(33)39)32(28)23-11-5-6-12-25(23)34-30(32)38/h5-7,9-12,14-15,18-19,27-28H,3-4,8,13,16-17H2,1-2H3,(H,34,38)(H,35,39)/t27-,28-,32+,33+/m0/s1
• InChIKey: CRERHORROZTATG-RQGZQSEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-5''-ethyl-1'-(3-propoxybenzoyl)-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-propoxybenzoyl)-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: 164267830
• PubChem CID: 16404153

CALCULATED PROPERTIES

• Acid pKa: 10.803426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0993547
• LogD (pH = 7.4): 4.8221583
• Log P: 5.355025
• Molar Refractivity: 155.549 cm^3
• Polarizability: 58.78408 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds