ACONITINE HYDROCHLORIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII DFU5RIN74Y
EPA CompTox DTXSID40975960

Structure

InChI Key GTRQCTQDPIUIMX-SQLJJGNISA-N
Smiles Cl.CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@](OC(=O)C)([C@@H]([C@H](OC)[C@H]23)C14)[C@H]5[C@H]6OC(=O)c7ccccc7
InChI
InChI=1/C34H47NO11.ClH/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33;/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H48ClNO11
Molecular Weight 681.29
AlogP 1.07
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 153.45
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 6055-69-2
NORMAN SUSDAT
FDA SRS DFU5RIN74Y
CONTENTS