ACONITINE HYDROBROMIDE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII US306163EJ
EPA CompTox DTXSID80975747

Structure

InChI Key QKBOPFIDNJPMBP-SQLJJGNISA-N
Smiles Br.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.BrH/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 C34H48BrNO11
Molecular Weight 725.24
AlogP 1.23
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 6034-57-7
NORMAN SUSDAT
FDA SRS US306163EJ
CONTENTS