(3'aS,6'aR)-3'-[(3,4-dihydroxyphenyl)methyl]-5'-[2-(3,4-dimethoxyphenyl)ethyl]-5-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: 215215
• Molecular Formular: C32H33N3O7
• Molecular Mass: 571.62032
• Monoisotopic Mass: 571.23185041
• 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)CC
• Canonical SMILES: CCc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccc(c(c1)OC)OC)Cc1ccc(c(c1)O)O)C(=O)N2
• InChI: InChI=1S/C32H33N3O7/c1-4-17-5-8-21-20(13-17)32(31(40)33-21)28-27(22(34-32)14-19-6-9-23(36)24(37)15-19)29(38)35(30(28)39)12-11-18-7-10-25(41-2)26(16-18)42-3/h5-10,13,15-16,22,27-28,34,36-37H,4,11-12,14H2,1-3H3,(H,33,40)/t22?,27-,28+,32?/m1/s1
• InChIKey: KJDQGMIITGVSAH-FLAMVOSXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-[(3,4-dihydroxyphenyl)methyl]-5'-[2-(3,4-dimethoxyphenyl)ethyl]-5-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]-5-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: 164271125
• PubChem CID: 16405837

CALCULATED PROPERTIES

• Acid pKa: 9.312864
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.1788535
• LogD (pH = 7.4): 2.907895
• Log P: 3.444277
• Molar Refractivity: 155.6096 cm^3
• Polarizability: 59.625237 Å^3
• Polar Surface Area: 137.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds