ethyl 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]benzoate

• ChemBase ID: 211136
• Molecular Formular: C29H25N3O7
• Molecular Mass: 527.5247
• Monoisotopic Mass: 527.16925016
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)C(N1)Cc1cc(c(cc1)O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2ccc(c(c2)O)O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C29H25N3O7/c1-2-39-27(37)16-8-10-17(11-9-16)32-25(35)23-20(13-15-7-12-21(33)22(34)14-15)31-29(24(23)26(32)36)18-5-3-4-6-19(18)30-28(29)38/h3-12,14,20,23-24,31,33-34H,2,13H2,1H3,(H,30,38)/t20?,23-,24+,29?/m1/s1
• InChIKey: LEOATOMKQVXFSS-YQKSCKDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 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]benzoate
• IUPAC Traditional name: ethyl 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]benzoate

Database IDs

• PubChem SID: 164267046
• PubChem CID: 16403680

CALCULATED PROPERTIES

• Acid pKa: 8.029694
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.5550559
• LogD (pH = 7.4): 2.282904
• Log P: 2.8014483
• Molar Refractivity: 140.2249 cm^3
• Polarizability: 53.56687 Å^3
• Polar Surface Area: 145.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds