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Substance Name: Bruceantinoside C
RN: 112899-35-1
InChIKey: XJIAVYYCXSQJAZ-NTEUORMPSA-N

Note

  • Cytotoxic quassinoid glycoside from Brucea antidysenterica.

Molecular Weight

  • 768.757
 
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Names and Synonyms

Name of Substance

  • Bruceantinoside C

Systematic Name

  • Picras-2-en-21-oic acid, 15-((4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-2-(beta-D-glucopyranosyloxy)-11,12-dihydroxy-1,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))-

Registry Numbers

CAS Registry Number

  • 112899-35-1

System Generated Number

  • 0112899351

Structure Descriptors

InChI

1S/C36H48O18/c1-13-8-17(50-31-23(42)22(41)21(40)18(11-37)51-31)28(44)34(6)16(13)10-19-35-12-49-36(32(47)48-7,29(45)24(43)26(34)35)27(35)25(30(46)52-19)53-20(39)9-14(2)33(4,5)54-15(3)38/h8-9,13,16,18-19,21-27,29,31,37,40-43,45H,10-12H2,1-7H3/b14-9+

InChIKey

XJIAVYYCXSQJAZ-NTEUORMPSA-N

Smiles

C(=C(\C(OC(C)=O)(C)C)C)\C(O[C@@H]1C(=O)O[C@@H]2C[C@@H]3[C@@H](C)C=C(O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@@H]4O)O)O)CO)C(=O)[C@@]3([C@@H]3[C@@]42CO[C@@](C(OC)=O)([C@@H]14)[C@@H]([C@@H]3O)O)C)=O