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Substance Name: Bisbrusatolyl malonate
RN: 80096-78-2
InChIKey: JFWIHHSUJFTCJI-UHFFFAOYSA-N

Molecular Formula

  • C55-H64-O24

Molecular Weight

  • 1109.09
 
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Names and Synonyms

Name of Substance

  • Bisbrusatolyl malonate

Synonyms

  • Bisbrusatolyl malonate
  • NSC 320952

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 80096-78-2

System Generated Number

  • 0080096782

Structure Descriptors

InChI

1S/C55H64O24/c1-20(2)11-30(58)78-38-42-52-18-72-54(42,48(68)70-9)44(64)34(62)40(52)50(7)16-26(56)36(22(5)24(50)13-28(52)74-46(38)66)76-32(60)15-33(61)77-37-23(6)25-14-29-53-19-73-55(49(69)71-10,45(65)35(63)41(53)51(25,8)17-27(37)57)43(53)39(47(67)75-29)79-31(59)12-21(3)4/h11-12,24-25,28-29,34-35,38-45,62-65H,13-19H2,1-10H3

InChIKey

JFWIHHSUJFTCJI-UHFFFAOYSA-N

Smiles

C1(=O)O[C@@H]2[C@@]34[C@@H]([C@@]([C@@H]([C@@H]([C@@H]3[C@@]3(C)[C@@H](C2)C(=C(C(C3)=O)OC(CC(OC2=C([C@@H]3C[C@@H]5OC(=O)[C@@H]([C@@H]6[C@@]75[C@@H]([C@@]3(CC2=O)C)[C@@H]([C@@H]([C@@]6(C(OC)=O)OC7)O)O)OC(\C=C(\C)C)=O)C)=O)=O)C)O)O)(C(OC)=O)OC4)[C@@H]1OC(=O)\C=C(\C)C