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Substance Name: Glycoside J-3
RN: 94898-63-2
InChIKey: XEQIXALDVKFSET-DTWYBRKASA-N

Molecular Formula

  • C45-H70-O20-S

Molecular Weight

  • 963.094
 
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Names and Synonyms

Results Name

  • Glycoside J-3

Synonyms

  • (1beta,3beta)-3-(beta-D-Glucopyranosyloxy)spirosta-5,25(27)-dien-1-yl-6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-4-(hydrogen sulfate)-beta-D-galactopyranoside
  • Glycoside J-3

Systematic Name

  • beta-D-Galactopyranoside, (1-beta,3-beta)-3-(beta-D-glucopyranosyloxy)spirosta-5,25(27)-dien-1-yl 6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-(hydrogen sulfate)

Registry Numbers

CAS Registry Number

  • 94898-63-2

Other Registry Number

  • 177910-39-3

System Generated Number

  • 0094898632

Structure Descriptors

InChI

1S/C45H70O20S/c1-18-9-12-45(57-17-18)19(2)30-27(64-45)15-26-24-8-7-22-13-23(60-41-36(52)34(50)32(48)28(16-46)61-41)14-29(44(22,6)25(24)10-11-43(26,30)5)62-42-39(37(53)38(21(4)59-42)65-66(54,55)56)63-40-35(51)33(49)31(47)20(3)58-40/h7,19-21,23-42,46-53H,1,8-17H2,2-6H3,(H,54,55,56)/t19-,20-,21+,23+,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38-,39+,40-,41+,42-,43-,44-,45+/m0/s1

InChIKey

XEQIXALDVKFSET-DTWYBRKASA-N

Smiles

C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)OS(=O)(=O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CCC(=C)CO9