Escin Ib

CAS Registry Number®

26339-90-2
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CAS Name

Escin Ib

Molecular Formula

C55H86O24

Molecular Mass

1131.26

Cite this Page

Escin Ib.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?ref=26339-90-2 (retrieved 2024-04-16) (CAS RN: 26339-90-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

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

InChIKey=AXNVHPCVMSNXNP-OXPBSUTMSA-N

SMILES

C(O)[C@]12[C@](C=3[C@@](C)(C[C@H]1O)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](CO)(C)[C@@H](O[C@H]6[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C(O)=O)O6)CC5)[H])[H])(CC(C)(C)[C@@H](OC(/C(=C\C)/C)=O)[C@@H]2OC(C)=O)[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)C(OC(=O)C(=CC)C)C(OC(=O)C)C6(CO)C(O)CC5(C)C4(C)CCC3C2(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1OC8OC(CO)C(O)C(O)C8O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,4β,16α,21β,22α)-22-(acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-
  • Olean-12-ene-16α,21β,22α,24,28-pentol, 3β-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-β-D-glucopyranuronosyl)oxy]-, 22-acetate 21-((Z)-2-methylcrotonate)
  • β-D-Glucopyranosiduronic acid, [3β,4β,16α,21β(Z),22α]-22-(acetyloxy)-16,23,28-trihydroxy-21-[(2-methyl-1-oxo-2-butenyl)oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-
  • β-D-Glucopyranosiduronic acid, (3β,4β,16α,21β,22α)-22-(acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-
  • Oleanane, β-D-glucopyranosiduronic acid deriv.

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Deleted or Replaced CAS Registry Numbers

123599-32-6

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