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

• ChemBase ID: 211075
• Molecular Formular: C28H23N3O7
• Molecular Mass: 513.49812
• Monoisotopic Mass: 513.15360009
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)C(N1)Cc1cc(c(cc1)O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2ccc(c(c2)O)O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C28H23N3O7/c1-14(32)38-17-9-7-16(8-10-17)31-25(35)23-20(12-15-6-11-21(33)22(34)13-15)30-28(24(23)26(31)36)18-4-2-3-5-19(18)29-27(28)37/h2-11,13,20,23-24,30,33-34H,12H2,1H3,(H,29,37)/t20?,23-,24+,28?/m1/s1
• InChIKey: ISQZJESVIRGBDJ-IHPLILTRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266985
• PubChem CID: 16403643

CALCULATED PROPERTIES

• Acid pKa: 8.029822
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.1979697
• LogD (pH = 7.4): 1.5299025
• Log P: 2.04857
• Molar Refractivity: 134.5834 cm^3
• Polarizability: 51.739418 Å^3
• Polar Surface Area: 145.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds