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Substance Name: EINECS 247-619-4
RN: 26339-90-2
UNII: QYK0D6H79O
InChIKey: AXNVHPCVMSNXNP-OXPBSUTMSA-N

Molecular Formula

  • C55-H86-O24

Molecular Weight

  • 1131.2604
 
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Names and Synonyms

Results Name

  • EINECS 247-619-4

Name of Substance

  • beta-Escin

Synonyms

  • EINECS 247-619-4
  • UNII-QYK0D6H79O

Systematic Name

  • beta-D-Glucopyranosiduronic acid, (3beta,16alpha,21beta(Z),22alpha)-22-(acetyloxy)-16,24,28-trihydroxy-21-((2-methyl-1-oxo-2-butenyl)oxy)olean-12-en-3-yl O-beta-D-glucopyranosyl-(1.2)-O-(beta-D-glucopyranosyl-(1.4))-

Registry Numbers

CAS Registry Number

  • 26339-90-2

FDA UNII

  • QYK0D6H79O

System Generated Number

  • 0026339902

Structure Descriptors

InChI

1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1

InChIKey

AXNVHPCVMSNXNP-OXPBSUTMSA-N

Smiles

C\C=C(\C)/C(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C