(3'aS,6'aR)-5-chloro-3'-[(3,4-dihydroxyphenyl)methyl]-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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: 215685
• Molecular Formular: C30H28ClN3O7
• Molecular Mass: 578.01222
• Monoisotopic Mass: 577.16157793
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3cc(c(cc3)OC)OC)C(N2)Cc2cc(c(cc2)O)O)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3Cc3ccc(c(c3)O)O)C(=O)Nc3c2cc(Cl)cc3)ccc1OC
• InChI: InChI=1S/C30H28ClN3O7/c1-40-23-8-4-15(13-24(23)41-2)9-10-34-27(37)25-20(11-16-3-7-21(35)22(36)12-16)33-30(26(25)28(34)38)18-14-17(31)5-6-19(18)32-29(30)39/h3-8,12-14,20,25-26,33,35-36H,9-11H2,1-2H3,(H,32,39)/t20?,25-,26+,30?/m1/s1
• InChIKey: OHEMAVIQDGBOJN-MMTSKOGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5-chloro-3'-[(3,4-dihydroxyphenyl)methyl]-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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)-5-chloro-3'-[(3,4-dihydroxyphenyl)methyl]-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164271595
• PubChem CID: 16406250

CALCULATED PROPERTIES

• Acid pKa: 9.3041935
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.96927387
• LogD (pH = 7.4): 2.6893613
• Log P: 3.105163
• Molar Refractivity: 150.7722 cm^3
• Polarizability: 57.93186 Å^3
• Polar Surface Area: 137.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds