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Substance Name: Bikhaconitine monohydrate
RN: 6078-27-9
UNII: E122S1F674
InChIKey: QACRKOKTPLCKAT-WBVCFWLTSA-N

Molecular Formula

  • C36-H51-N-O11.H2-O

Molecular Weight

  • 691.8097
 
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Names and Synonyms

Name of Substance

  • Bikhaconitine monohydrate

Synonyms

  • (1alpha,6alpha,14alpha,16beta)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-8,13,14-triol 8-acetate 14-(3,4-dimethoxybenzoate), monohydrate
  • Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(3,4-dimethoxybenzoate), monohydrate, (1alpha,6alpha,14alpha,16beta)-
  • Bikhaconitine monohydrate
  • Bikhaconitine monohydrate [MI]
  • UNII-E122S1F674

Registry Numbers

CAS Registry Number

  • 6078-27-9

FDA UNII

  • E122S1F674

System Generated Number

  • 0006078279

Structure Descriptors

InChI

1S/C36H51NO11.H2O/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5;/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3;1H2/t21-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+;/m1./s1

InChIKey

QACRKOKTPLCKAT-WBVCFWLTSA-N

Smiles

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)c7ccc(c(c7)OC)OC)O)OC)OC(=O)C)OC)OC)COC.O