(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-3'-[(3,4-dihydroxyphenyl)methyl]-5-ethyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase ID: 213149
• Molecular Formular: C29H25N3O7
• Molecular Mass: 527.5247
• Monoisotopic Mass: 527.16925016
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)cc3)C(N2)Cc2cc(c(cc2)O)O)C(=O)Nc2c1cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)c1ccc3c(c1)OCO3)Cc1ccc(c(c1)O)O)C(=O)N2
• InChI: InChI=1S/C29H25N3O7/c1-2-14-3-6-18-17(9-14)29(28(37)30-18)25-24(19(31-29)10-15-4-7-20(33)21(34)11-15)26(35)32(27(25)36)16-5-8-22-23(12-16)39-13-38-22/h3-9,11-12,19,24-25,31,33-34H,2,10,13H2,1H3,(H,30,37)/t19?,24-,25+,29?/m1/s1
• InChIKey: VHUFKLNZFVLLNM-SZTGARIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-3'-[(3,4-dihydroxyphenyl)methyl]-5-ethyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC Traditional name: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-3'-[(3,4-dihydroxyphenyl)methyl]-5-ethyl-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

Database IDs

• PubChem SID: 164269059
• PubChem CID: 16404885

CALCULATED PROPERTIES

• Acid pKa: 9.309996
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.7632423
• LogD (pH = 7.4): 2.4911578
• Log P: 3.0208895
• Molar Refractivity: 138.8601 cm^3
• Polarizability: 53.380238 Å^3
• Polar Surface Area: 137.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds