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50B : Summary

Code

50B

One-letter code

X

Molecule name

13-diphenylalkyl Berberine

Systematic names

ProgramVersionName
ACDLabs 12.01 13-(4,4-diphenylbutyl)-9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium

Formula

C36 H34 N O4

Formal charge

1

Molecular weight

544.659 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O1COc2c1cc5c(c2)c4c(c3c(c(OC)c(OC)cc3)c[n+]4CC5)CCCC(c6ccccc6)c7ccccc7
SMILES CACTVS 3.385 COc1ccc2c(CCCC(c3ccccc3)c4ccccc4)c5c6cc7OCOc7cc6CC[n+]5cc2c1OC
SMILES OpenEye OEToolkits 1.9.2 COc1ccc2c(c1OC)c[n+]3c(c2CCCC(c4ccccc4)c5ccccc5)-c6cc7c(cc6CC3)OCO7
Canonical SMILES CACTVS 3.385 COc1ccc2c(CCCC(c3ccccc3)c4ccccc4)c5c6cc7OCOc7cc6CC[n+]5cc2c1OC
Canonical SMILES OpenEye OEToolkits 1.9.2 COc1ccc2c(c1OC)c[n+]3c(c2CCCC(c4ccccc4)c5ccccc5)-c6cc7c(cc6CC3)OCO7

IUPAC InChI

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

IUPAC InChI key

GTWMZDSMZWCFBR-UHFFFAOYSA-N
50B

wwPDB Information

Atom count

75 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-03

Last modified at

2016-07-15

Status

Released

Obsoleted

Not Assigned