(1'S,3R,3'S,7'aS)-5''-ethyl-1'-[3-(prop-2-en-1-yloxy)benzoyl]-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: 211867
• Molecular Formular: C33H31N3O4
• Molecular Mass: 533.61694
• Monoisotopic Mass: 533.23145649
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc(OCC=C)ccc1)CCC4)C(=O)Nc1c3cc(cc1)CC)C(=O)Nc1c2cccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(CC)cc1
• InChI: InChI=1S/C33H31N3O4/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/h3,5-7,9-12,14-15,18-19,27-28H,1,4,8,13,16-17H2,2H3,(H,34,38)(H,35,39)/t27-,28-,32+,33+/m0/s1
• InChIKey: TXAGLVXTQFTYFW-RQGZQSEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-5''-ethyl-1'-[3-(prop-2-en-1-yloxy)benzoyl]-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-(prop-2-en-1-yloxy)benzoyl]-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: 164267777
• PubChem CID: 16404119

CALCULATED PROPERTIES

• Acid pKa: 10.801741
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9525442
• LogD (pH = 7.4): 4.6750226
• Log P: 5.206944
• Molar Refractivity: 155.4391 cm^3
• Polarizability: 58.54283 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