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Substance Name: Urs-12-en-28-oic acid, 3-hydroxy-23-(sulfooxy)-,28-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)ester,(3beta,4alpha)-
RN: 125343-11-5
InChIKey: JHDRQQVCLPTAQB-WULYMSDJSA-N

Molecular Formula

  • C42-H68-O17-S

Molecular Weight

  • 877.0482
 
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Names and Synonyms

Synonym

  • Cyclic triterpenoid

Systematic Name

  • Urs-12-en-28-oic acid, 3-hydroxy-23-(sulfooxy)-,28-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)ester,(3beta,4alpha)-

Registry Numbers

CAS Registry Number

  • 125343-11-5

System Generated Number

  • 0125343115

Structure Descriptors

InChI

1S/C42H68O17S/c1-20-9-14-42(37(51)59-36-34(50)32(48)30(46)24(58-36)18-55-35-33(49)31(47)29(45)23(17-43)57-35)16-15-40(5)22(28(42)21(20)2)7-8-26-38(3)12-11-27(44)39(4,19-56-60(52,53)54)25(38)10-13-41(26,40)6/h7,20-21,23-36,43-50H,8-19H2,1-6H3,(H,52,53,54)/t20-,21+,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,38+,39+,40-,41-,42+/m1/s1

InChIKey

JHDRQQVCLPTAQB-WULYMSDJSA-N

Smiles

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)COS(=O)(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O