(3'aS,6'aR)-7-chloro-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-[(3,4-dihydroxyphenyl)methyl]-5-methyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase ID: 215032
• Molecular Formular: C29H24ClN3O7
• Molecular Mass: 561.96976
• Monoisotopic Mass: 561.1302778
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)C(N2)Cc2cc(c(cc2)O)O)C(=O)Nc2c1cc(cc2Cl)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)c1ccc3c(c1)OCCO3)Cc1ccc(c(c1)O)O)C(=O)N2
• InChI: InChI=1S/C29H24ClN3O7/c1-13-8-16-25(17(30)9-13)31-28(38)29(16)24-23(18(32-29)10-14-2-4-19(34)20(35)11-14)26(36)33(27(24)37)15-3-5-21-22(12-15)40-7-6-39-21/h2-5,8-9,11-12,18,23-24,32,34-35H,6-7,10H2,1H3,(H,31,38)/t18?,23-,24+,29?/m1/s1
• InChIKey: HPHNEOJMOVENCK-KZDYHPMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-7-chloro-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-[(3,4-dihydroxyphenyl)methyl]-5-methyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC Traditional name: (3'aS,6'aR)-7-chloro-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-[(3,4-dihydroxyphenyl)methyl]-5-methyl-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

Database IDs

• PubChem SID: 164270942
• PubChem CID: 16405681

CALCULATED PROPERTIES

• Acid pKa: 7.923072
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.92005056
• LogD (pH = 7.4): 2.642783
• Log P: 3.0814817
• Molar Refractivity: 144.2544 cm^3
• Polarizability: 55.309467 Å^3
• Polar Surface Area: 137.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds