β-D-Glucopyranosiduronic acid, (3β)-17-carboxy-28-norolean-12-en-3-yl O-β-D-glucopyranosyl-(1→4)-O-[β-D-xylopyranosyl-(1→2)]-, 3-acetate

CAS Registry Number®

333333-27-0

CAS Name

β-D-Glucopyranosiduronic acid, (3β)-17-carboxy-28-norolean-12-en-3-yl O-β-D-glucopyranosyl-(1→4)-O-[β-D-xylopyranosyl-(1→2)]-, 3-acetate

Molecular Formula

C49H76O19

Molecular Mass

969.12

Cite this Page

β-D-Glucopyranosiduronic acid, (3β)-17-carboxy-28-norolean-12-en-3-yl O-β-D-glucopyranosyl-(1→4)-O-[β-D-xylopyranosyl-(1→2)]-, 3-acetate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=333333-27-0 (retrieved 2024-12-24) (CAS RN: 333333-27-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C49H76O19/c1-22(51)63-36-35(66-41-34(57)32(55)31(54)26(20-50)64-41)37(39(58)59)67-42(38(36)68-40-33(56)30(53)25(52)21-62-40)65-29-12-13-46(6)27(45(29,4)5)11-14-48(8)28(46)10-9-23-24-19-44(2,3)15-17-49(24,43(60)61)18-16-47(23,48)7/h9,24-38,40-42,50,52-57H,10-21H2,1-8H3,(H,58,59)(H,60,61)/t24-,25+,26+,27-,28+,29-,30-,31+,32-,33+,34+,35-,36-,37-,38+,40-,41-,42+,46-,47+,48+,49-/m0/s1

InChIKey

InChIKey=RMGKGCYVUJKQSS-NWPXBHKHSA-N

SMILES

C[C@]12C([C@]3([C@@](C(O)=O)(CC1)CCC(C)(C)C3)[H])=CC[C@]4([C@@]2(C)CC[C@@]5([C@]4(C)CC[C@H](O[C@H]6[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)CO7)[C@@H](OC(C)=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)C5(C)C)[H])[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC54C)C2(C)C)C(OC7OCC(O)C(O)C7O)C(OC(=O)C)C1OC8OC(CO)C(O)C(O)C8O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β)-17-carboxy-28-norolean-12-en-3-yl O-β-D-glucopyranosyl-(1→4)-O-[β-D-xylopyranosyl-(1→2)]-, 3-acetate
  • Goyasaponin III

CAS INSIGHTSTM
Pile of blue, green, and white color of capsule pills with modern design light.