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Substance Name: Olean-12-en-28-oic acid, 3-hydroxy-23-(sulfooxy)-,28-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)ester,(3beta,4alpha)-
RN: 125343-12-6
InChIKey: ISVLTJCZXCCTMI-RTQWZQBFSA-N

Molecular Formula

  • C42-H68-O17-S

Molecular Weight

  • 877.0482
 
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Names and Synonyms

Synonym

  • Cyclic triterpenoid

Systematic Name

  • Olean-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

  • 125343-12-6

System Generated Number

  • 0125343126

Structure Descriptors

InChI

1S/C42H68O17S/c1-37(2)13-15-42(36(51)59-35-33(50)31(48)29(46)24(58-35)19-55-34-32(49)30(47)28(45)23(18-43)57-34)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(44)39(4,20-56-60(52,53)54)25(38)9-12-41(26,40)6/h7,22-35,43-50H,8-20H2,1-6H3,(H,52,53,54)/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35-,38-,39-,40+,41+,42-/m0/s1

InChIKey

ISVLTJCZXCCTMI-RTQWZQBFSA-N

Smiles

C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)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)C)C)(C)COS(=O)(=O)O)O