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Substance Name: Brusatol triacetate
RN: 14907-99-4
InChIKey: GHLQMCNLHRHSCF-MDOUDAHOSA-N

Molecular Formula

  • C32-H38-O14

Molecular Weight

  • 646.638
 
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Names and Synonyms

Results Name

  • Brusatol triacetate

Synonym

  • Brusatol triacetate

Systematic Name

  • Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxo-, methyl ester, triacetate (11beta,12alpha,15beta)-

Registry Numbers

CAS Registry Number

  • 14907-99-4

System Generated Number

  • 0014907994

Structure Descriptors

InChI

1S/C32H38O14/c1-13(2)9-21(37)46-24-26-31-12-41-32(26,29(39)40-8)27(44-17(6)35)23(43-16(5)34)25(31)30(7)11-19(36)22(42-15(4)33)14(3)18(30)10-20(31)45-28(24)38/h9,18,20,23-27H,10-12H2,1-8H3/t18-,20+,23+,24+,25+,26+,27?,30-,31+,32-/m0/s1

InChIKey

GHLQMCNLHRHSCF-MDOUDAHOSA-N

Smiles

O([C@@H]1[C@]2(C(OC)=O)[C@@H]3[C@H](C(O[C@H]4[C@@]3([C@H]([C@H]1OC(C)=O)[C@@]1([C@@H](C(=C(C(=O)C1)OC(C)=O)C)C4)C)CO2)=O)OC(\C=C(\C)C)=O)C(C)=O