4-[(3R,3'S,3'aS,6'aR)-3'-[(4-hydroxyphenyl)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: 210098
• Molecular Formular: C28H23N3O6
• Molecular Mass: 497.49872
• Monoisotopic Mass: 497.15868547
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)[C@@H](N1)Cc1ccc(cc1)O)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2ccc(cc2)O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C28H23N3O6/c1-15(32)37-19-12-8-17(9-13-19)31-25(34)23-22(14-16-6-10-18(33)11-7-16)30-28(24(23)26(31)35)20-4-2-3-5-21(20)29-27(28)36/h2-13,22-24,30,33H,14H2,1H3,(H,29,36)/t22-,23+,24-,28-/m0/s1
• InChIKey: BBFYSJWNBAOMBW-IMBSWCNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,3'S,3'aS,6'aR)-3'-[(4-hydroxyphenyl)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-[(3R,3'S,3'aS,6'aR)-3'-[(4-hydroxyphenyl)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: 164266008
• PubChem CID: 16403119

CALCULATED PROPERTIES

• Acid pKa: 9.516608
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.07885916
• LogD (pH = 7.4): 1.8086888
• Log P: 2.4099405
• Molar Refractivity: 132.6025 cm^3
• Polarizability: 51.10484 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds