β-D-Glucopyranosiduronic acid, (3β,4β,21β,22β)-22-(α-L-arabinopyranosyloxy)-21,23-dihydroxyolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-

CAS Registry Number®

179910-78-2

CAS Name

β-D-Glucopyranosiduronic acid, (3β,4β,21β,22β)-22-(α-L-arabinopyranosyloxy)-21,23-dihydroxyolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-

Molecular Formula

C47H74O20

Molecular Mass

959.08

Cite this Page

β-D-Glucopyranosiduronic acid, (3β,4β,21β,22β)-22-(α-L-arabinopyranosyloxy)-21,23-dihydroxyolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=179910-78-2 (retrieved 2024-11-22) (CAS RN: 179910-78-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C47H74O20/c1-42(2)16-20-19-8-9-23-44(4)12-11-24(63-41-34(29(54)28(53)33(65-41)38(60)61)66-40-31(56)26(51)27(52)32(64-40)37(58)59)45(5,18-48)22(44)10-13-47(23,7)46(19,6)15-14-43(20,3)36(35(42)57)67-39-30(55)25(50)21(49)17-62-39/h8,20-36,39-41,48-57H,9-18H2,1-7H3,(H,58,59)(H,60,61)/t20-,21-,22+,23+,24-,25-,26-,27-,28-,29-,30+,31+,32-,33-,34+,35-,36+,39-,40-,41+,43+,44-,45+,46+,47+/m0/s1

InChIKey

InChIKey=RPEKPENNMFTVPA-KVPBLFFCSA-N

SMILES

C[C@]12[C@@]([C@]3(C)[C@@](CC1)([C@](CO)(C)[C@@H](O[C@H]4[C@H](O[C@@H]5O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O4)CC3)[H])(CC=C6[C@@]2(C)CC[C@]7(C)[C@]6(CC(C)(C)[C@@H](O)[C@H]7O[C@H]8[C@H](O)[C@@H](O)[C@@H](O)CO8)[H])[H]

Canonical SMILES

O=C(O)C1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)C(O)C(OC8OCC(O)C(O)C8O)C7(C)CCC65C)C3(C)CO)C(=O)O)C(O)C(O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,4β,21β,22β)-22-(α-L-arabinopyranosyloxy)-21,23-dihydroxyolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-
  • Kudzusaponin SA4

CAS INSIGHTSTM
Hourglass and a clock