ethyl 4-[(3'aS,6'aR)-3'-[(3,4-dihydroxyphenyl)methyl]-5-ethyl-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]benzoate

• ChemBase ID: 215597
• Molecular Formular: C31H29N3O7
• Molecular Mass: 555.57786
• Monoisotopic Mass: 555.20055028
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)C(N2)Cc2cc(c(cc2)O)O)C(=O)Nc2c1cc(cc2)CC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2ccc(c(c2)O)O)C(=O)Nc2c1cc(CC)cc2
• InChI: InChI=1S/C31H29N3O7/c1-3-16-5-11-21-20(13-16)31(30(40)32-21)26-25(22(33-31)14-17-6-12-23(35)24(36)15-17)27(37)34(28(26)38)19-9-7-18(8-10-19)29(39)41-4-2/h5-13,15,22,25-26,33,35-36H,3-4,14H2,1-2H3,(H,32,40)/t22?,25-,26+,31?/m1/s1
• InChIKey: ZNPVSTAJCIHMET-IXVHICNASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271507
• PubChem CID: 16406170

CALCULATED PROPERTIES

• Acid pKa: 9.309952
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.5002949
• LogD (pH = 7.4): 3.2281942
• Log P: 3.757841
• Molar Refractivity: 149.8671 cm^3
• Polarizability: 57.160416 Å^3
• Polar Surface Area: 145.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds