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Substance Name: Buddlejasaponin IV
RN: 139523-30-1
InChIKey: IRJDRINEGANBIK-ARKKLDSOSA-N

Note

  • A triterpenoid saponin from the roots of Bupleurum rigidum.

Molecular Formula

  • C48-H78-O18

Molecular Weight

  • 943.126
 
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Names and Synonyms

Results Name

  • Buddlejasaponin IV

Synonym

  • Buddlejasaponin IV

Systematic Name

  • beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-6-deoxy-

Registry Numbers

CAS Registry Number

  • 139523-30-1

System Generated Number

  • 0139523301

Structure Descriptors

InChI

1S/C48H78O18/c1-22-30(53)37(65-39-35(58)33(56)31(54)23(18-49)62-39)38(66-40-36(59)34(57)32(55)24(19-50)63-40)41(61-22)64-29-10-11-43(4)25(44(29,5)20-51)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-60-48)28(52)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38-,39+,40+,41+,43+,44+,45-,46+,47-,48+/m1/s1

InChIKey

IRJDRINEGANBIK-ARKKLDSOSA-N

Smiles

O1[C@H](CO)[C@H]([C@H](O)[C@H]([C@@H]1O[C@H]1[C@H]([C@H](O[C@H](O[C@@H]2[C@](CO)(C)[C@@H]3CC[C@@]4([C@]5(C)C[C@@H]([C@@]67[C@H]([C@@]5(C=C[C@H]4[C@@]3(C)CC2)OC6)CC(CC7)(C)C)O)C)[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O)O)O