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Substance Name: Escin V
RN: 219944-26-0
UNII: 9S32RN9C5A
InChIKey: QNJDQOXANNQTAE-SKMDHJHASA-N

Molecular Formula

  • C54-H86-O24

Molecular Weight

  • 1119.2494
 
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Names and Synonyms

Name of Substance

  • Escin V

Synonyms

  • 3beta-(2-o,4-o-Bis(beta-D-glucopyranosyl)-beta-D-glucopyranuronosyloxy)olean-12-ene-16alpha,21beta,22alpha,24,28-pentol 21-isobutyrate 22-acetate
  • beta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-22-(acetyloxy)-16,23,28-trihydroxy-21-(2-methyl-1-oxopropoxy)olean-12-en-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->4))-
  • Escin V
  • UNII-9S32RN9C5A

Registry Numbers

CAS Registry Number

  • 219944-26-0

FDA UNII

  • 9S32RN9C5A

System Generated Number

  • 0219944260

Structure Descriptors

InChI

1S/C54H86O24/c1-22(2)45(70)78-42-43(71-23(3)59)54(21-58)25(16-49(42,4)5)24-10-11-29-50(6)14-13-31(51(7,20-57)28(50)12-15-52(29,8)53(24,9)17-30(54)60)74-48-40(76-47-37(66)35(64)33(62)27(19-56)73-47)38(67)39(41(77-48)44(68)69)75-46-36(65)34(63)32(61)26(18-55)72-46/h10,22,25-43,46-48,55-58,60-67H,11-21H2,1-9H3,(H,68,69)/t25-,26+,27+,28+,29+,30+,31-,32+,33+,34-,35-,36+,37+,38-,39-,40+,41-,42-,43-,46-,47-,48+,50-,51+,52+,53+,54-/m0/s1

InChIKey

QNJDQOXANNQTAE-SKMDHJHASA-N

Smiles

CC(C)C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C