(3β)-17-Carboxy-28-norolean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid

CAS Registry Number®

52657-00-8
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CAS Name

(3β)-17-Carboxy-28-norolean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid

Molecular Formula

C48H76O19

Molecular Mass

957.11

Cite this Page

(3β)-17-Carboxy-28-norolean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=52657-00-8 (retrieved 2024-09-19) (CAS RN: 52657-00-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(67-40-33(56)31(54)29(52)24(20-50)63-40)35(34(57)36(66-41)38(58)59)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-57H,9-20H2,1-7H3,(H,58,59)(H,60,61)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1

InChIKey

InChIKey=YDZWHGJRWMQCDP-DSGJZSDQSA-N

SMILES

C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)C4)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)(C(C)(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]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@@H](C(O)=O)O6)CC5)[H])[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OC(CO)C(O)C(O)C7O)C(OC8OC(CO)C(O)C(O)C8O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β)-17-carboxy-28-norolean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-
  • (3β)-17-Carboxy-28-norolean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid
  • Elatoside I