Quillajasaponin

CAS Registry Number®

1393-03-9
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CAS Name

Quillajasaponin

Molecular Formula

C36H54O11

Molecular Mass

662.81

Cite this Page

Quillajasaponin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1393-03-9 (retrieved 2024-08-10) (CAS RN: 1393-03-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C36H54O11/c1-31(2)13-14-36(30(44)45)19(15-31)18-7-8-21-32(3)11-10-23(46-29-26(41)24(39)25(40)27(47-29)28(42)43)33(4,17-37)20(32)9-12-34(21,5)35(18,6)16-22(36)38/h7,17,19-27,29,38-41H,8-16H2,1-6H3,(H,42,43)(H,44,45)/t19-,20+,21+,22+,23-,24-,25-,26+,27-,29+,32-,33-,34+,35+,36+/m0/s1

InChIKey

InChIKey=PIGTXFOGKFOFTO-FVFWYJKVSA-N

SMILES

C[C@]12[C@@]3(C)[C@@]([C@]4(C)[C@@](CC3)([C@@](C=O)(C)[C@@H](O[C@@H]5O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)CC4)[H])(CC=C1[C@]6([C@@](C(O)=O)([C@H](O)C2)CCC(C)(C)C6)[H])[H]

Canonical SMILES

O=CC1(C)C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3(C)C1CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)O)C(O)CC54C

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,4α,16α)-17-carboxy-16-hydroxy-23-oxo-28-norolean-12-en-3-yl
  • 28-Noroleanane, β-D-glucopyranosiduronic acid deriv.
  • (3β,4α,16α)-17-Carboxy-16-hydroxy-23-oxo-28-norolean-12-en-3-yl β-D-glucopyranosiduronic acid
  • Quillaic acid 3-O-glucuronide
  • Quillajasaponin

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Deleted or Replaced CAS Registry Numbers

24404-56-6, 51746-14-6