(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-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: 211408
• Molecular Formular: C30H27N3O7
• Molecular Mass: 541.55128
• Monoisotopic Mass: 541.18490022
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(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)Cc1ccc3c(c1)OCO3)Cc1ccc(c(c1)O)O)C(=O)N2
• InChI: InChI=1S/C30H27N3O7/c1-2-15-3-6-19-18(9-15)30(29(38)31-19)26-25(20(32-30)10-16-4-7-21(34)22(35)11-16)27(36)33(28(26)37)13-17-5-8-23-24(12-17)40-14-39-23/h3-9,11-12,20,25-26,32,34-35H,2,10,13-14H2,1H3,(H,31,38)/t20?,25-,26+,30?/m1/s1
• InChIKey: VVAJHKDQYMGEMR-MMTSKOGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-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: 164267318
• PubChem CID: 16403849

CALCULATED PROPERTIES

• Acid pKa: 9.312863
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.82878196
• LogD (pH = 7.4): 2.5578234
• Log P: 3.0941923
• Molar Refractivity: 143.6951 cm^3
• Polarizability: 55.22878 Å^3
• Polar Surface Area: 137.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds