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Substance Name: Cimicifugoside
RN: 66176-93-0
InChIKey: XUJMHSCMPCZWOV-NVJMOZEJSA-N

Note

  • Triterpene xyloside from Cimicifuga simplex; nucleoside transport inhibitor.

Molecular Formula

  • C37-H54-O11

Molecular Weight

  • 674.823
 
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Names and Synonyms

Name of Substance

  • Cimicifugoside

Systematic Name

  • beta-D-Xylopyranoside, (3beta,12beta,16beta)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-26-hydroxy-9,19-cyclolanost-7-en-3-yl

Registry Numbers

CAS Registry Number

  • 66176-93-0

System Generated Number

  • 0066176930

Structure Descriptors

InChI

1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19-,20+,21?,23?,24+,25+,26+,27-,28+,29?,30?,32+,33-,34?,35-,36?,37?/m1/s1

InChIKey

XUJMHSCMPCZWOV-NVJMOZEJSA-N

Smiles

O([C@H]1[C@H](O)[C@@H](O)[C@H](O)CO1)[C@@H]1CC[C@@]23[C@@]4(C[C@@H]([C@@]5([C@@H]6[C@H](C[C@@]5(C4=CC[C@@H]2C1(C)C)C)O[C@@]1(C[C@H]6C)[C@@H]2[C@@]([C@@H](O)O1)(C)O2)C)OC(=O)C)C3