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Substance Name: Isocucurbitacin B
RN: 17278-28-3
InChIKey: WTBZNVRBNJWSPF-ZIZXJVDNSA-N

Note

  • Found in Ipomopsis aggregata (Polemoniaceae).

Molecular Formula

  • C32-H46-O8

Molecular Weight

  • 558.707
 
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Names and Synonyms

Name of Substance

  • Isocucurbitacin B

Synonyms

  • 2-EPICUCURBITICIN B
  • CUCURBITCIN B, 2-EPI-
  • epi-Isocucurbitacin B
  • NSC 106400

Systematic Name

  • 19-Norlanosta-5,23-diene-2,11,22-trione, 25-(acetyloxy)-3,16,20-trihydroxy-9-methyl-, (3alpha,9beta,10alpha,16alpha,23E)-

Registry Numbers

CAS Registry Number

  • 17278-28-3

System Generated Number

  • 0017278283

Structure Descriptors

InChI

1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19,21-22,25-26,35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,21-,22+,25-,26-,29+,30-,31+,32+/m1/s1

InChIKey

WTBZNVRBNJWSPF-ZIZXJVDNSA-N

Smiles

C1([C@H](C(C)(C)C2=CC[C@H]3[C@]4(C)C[C@H]([C@H]([C@@](C(\C=C\C(C)(C)OC(=O)C)=O)(C)O)[C@@]4(C)CC([C@@]3([C@H]2C1)C)=O)O)O)=O