(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-3'-[(3,4-dihydroxyphenyl)methyl]-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: 210698
• Molecular Formular: C28H23N3O7
• Molecular Mass: 513.49812
• Monoisotopic Mass: 513.15360009
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)Cc1cc(c(cc1)O)O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)OCO3)C(=O)[C@@H]2[C@H]1C(Cc1ccc(c(c1)O)O)NC12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C28H23N3O7/c32-19-7-5-14(10-20(19)33)9-18-23-24(28(30-18)16-3-1-2-4-17(16)29-27(28)36)26(35)31(25(23)34)12-15-6-8-21-22(11-15)38-13-37-21/h1-8,10-11,18,23-24,30,32-33H,9,12-13H2,(H,29,36)/t18?,23-,24+,28?/m1/s1
• InChIKey: ZQPXWJIOSBNZKO-XKBJPVDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-3'-[(3,4-dihydroxyphenyl)methyl]-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]-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: 164266608
• PubChem CID: 16403442

CALCULATED PROPERTIES

• Acid pKa: 9.311835
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.1164597
• LogD (pH = 7.4): 1.6125351
• Log P: 2.1376207
• Molar Refractivity: 134.0529 cm^3
• Polarizability: 51.636917 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