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]phenyl acetate

• ChemBase ID: 213275
• Molecular Formular: C30H27N3O7
• Molecular Mass: 541.55128
• Monoisotopic Mass: 541.18490022
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)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)c1ccc(cc1)OC(=O)C)Cc1ccc(c(c1)O)O)C(=O)N2
• InChI: InChI=1S/C30H27N3O7/c1-3-16-4-10-21-20(12-16)30(29(39)31-21)26-25(22(32-30)13-17-5-11-23(35)24(36)14-17)27(37)33(28(26)38)18-6-8-19(9-7-18)40-15(2)34/h4-12,14,22,25-26,32,35-36H,3,13H2,1-2H3,(H,31,39)/t22?,25-,26+,30?/m1/s1
• InChIKey: DEYSWADUDUVMAW-XRFLLGRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]phenyl acetate
• IUPAC Traditional name: 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]phenyl acetate

Database IDs

• PubChem SID: 164269185
• PubChem CID: 16404967

CALCULATED PROPERTIES

• Acid pKa: 9.310017
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.7472692
• LogD (pH = 7.4): 2.4751928
• Log P: 3.0049665
• Molar Refractivity: 144.2256 cm^3
• Polarizability: 55.331753 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