50B

13-diphenylalkyl Berberine

Created:2015-07-03
Last modified:  2016-07-20

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Chemical Details

Formal Charge1
Atom Count75
Chiral Atom Count0
Bond Count81
Aromatic Bond Count29
2D diagram of 50B

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Chemical Component Summary

Name13-diphenylalkyl Berberine
Systematic Name (OpenEye OEToolkits)n/a
FormulaC36 H34 N O4
Molecular Weight544.659
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O1COc2c1cc5c(c2)c4c(c3c(c(OC)c(OC)cc3)c[n+]4CC5)CCCC(c6ccccc6)c7ccccc7
SMILESCACTVS3.385COc1ccc2c(CCCC(c3ccccc3)c4ccccc4)c5c6cc7OCOc7cc6CC[n+]5cc2c1OC
SMILESOpenEye OEToolkits1.9.2COc1ccc2c(c1OC)c[n+]3c(c2CCCC(c4ccccc4)c5ccccc5)-c6cc7c(cc6CC3)OCO7
Canonical SMILESCACTVS3.385 COc1ccc2c(CCCC(c3ccccc3)c4ccccc4)c5c6cc7OCOc7cc6CC[n+]5cc2c1OC
Canonical SMILESOpenEye OEToolkits1.9.2 COc1ccc2c(c1OC)c[n+]3c(c2CCCC(c4ccccc4)c5ccccc5)-c6cc7c(cc6CC3)OCO7
InChIInChI1.03 InChI=1S/C36H34NO4/c1-38-32-17-16-28-29(15-9-14-27(24-10-5-3-6-11-24)25-12-7-4-8-13-25)35-30-21-34-33(40-23-41-34)20-26(30)18-19-37(35)22-31(28)36(32)39-2/h3-8,10-13,16-17,20-22,27H,9,14-15,18-19,23H2,1-2H3/q+1
InChIKeyInChI1.03 GTWMZDSMZWCFBR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 76336682
ChEMBL CHEMBL3139982