(3'aS,6'aR)-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: 213673
• Molecular Formular: C30H29N3O7
• Molecular Mass: 543.56716
• Monoisotopic Mass: 543.20055028
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3cc(c(cc3)OC)OC)C(N1)Cc1cc(c(cc1)O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3Cc3ccc(c(c3)O)O)C(=O)Nc3c2cccc3)ccc1OC
• InChI: InChI=1S/C30H29N3O7/c1-39-23-10-8-16(15-24(23)40-2)11-12-33-27(36)25-20(13-17-7-9-21(34)22(35)14-17)32-30(26(25)28(33)37)18-5-3-4-6-19(18)31-29(30)38/h3-10,14-15,20,25-26,32,34-35H,11-13H2,1-2H3,(H,31,38)/t20?,25-,26+,30?/m1/s1
• InChIKey: NSBJYESNYOZQSK-MMTSKOGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-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)-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: 164269583
• PubChem CID: 16405174

CALCULATED PROPERTIES

• Acid pKa: 9.311836
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.23361173
• LogD (pH = 7.4): 1.9626069
• Log P: 2.4877052
• Molar Refractivity: 145.9674 cm^3
• Polarizability: 56.02963 Å^3
• Polar Surface Area: 137.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds