(3'aS,6'aR)-7-chloro-3'-[(3,4-dihydroxyphenyl)methyl]-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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: 214770
• Molecular Formular: C31H30ClN3O7
• Molecular Mass: 592.0388
• Monoisotopic Mass: 591.177228
• 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(cc2Cl)C
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3Cc3ccc(c(c3)O)O)C(=O)Nc3c2cc(C)cc3Cl)ccc1OC
• InChI: InChI=1S/C31H30ClN3O7/c1-15-10-18-27(19(32)11-15)33-30(40)31(18)26-25(20(34-31)12-17-4-6-21(36)22(37)13-17)28(38)35(29(26)39)9-8-16-5-7-23(41-2)24(14-16)42-3/h4-7,10-11,13-14,20,25-26,34,36-37H,8-9,12H2,1-3H3,(H,33,40)/t20?,25-,26+,31?/m1/s1
• InChIKey: SJXHNPWXFTVMHO-VSULNCCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-7-chloro-3'-[(3,4-dihydroxyphenyl)methyl]-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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-3'-[(3,4-dihydroxyphenyl)methyl]-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164270680
• PubChem CID: 16405448

CALCULATED PROPERTIES

• Acid pKa: 9.30449
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.4457413
• LogD (pH = 7.4): 3.1696386
• Log P: 3.6136932
• Molar Refractivity: 155.8134 cm^3
• Polarizability: 59.70611 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