β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→2)]-, butyl ester

CAS Registry Number®

329969-14-4
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CAS Name

β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→2)]-, butyl ester

Molecular Formula

C57H92O23

Molecular Mass

1145.33

Cite this Page

β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→2)]-, butyl ester.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=329969-14-4 (retrieved 2024-09-20) (CAS RN: 329969-14-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C57H92O23/c1-9-10-21-72-46(70)44-42(69)43(77-48-40(67)37(64)35(62)29(23-58)74-48)45(79-47-39(66)34(61)28(60)25-73-47)50(78-44)76-33-14-15-54(6)31(53(33,4)5)13-16-56(8)32(54)12-11-26-27-22-52(2,3)17-19-57(27,20-18-55(26,56)7)51(71)80-49-41(68)38(65)36(63)30(24-59)75-49/h11,27-45,47-50,58-69H,9-10,12-25H2,1-8H3/t27-,28+,29+,30+,31-,32+,33-,34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+,47-,48-,49-,50+,54-,55+,56+,57-/m0/s1

InChIKey

InChIKey=ITUZCAGKIFGPEA-HRHXFEMOSA-N

SMILES

C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)(C(C)(C)[C@@H](O[C@H]7[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O)CO8)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@@H](C(OCCCC)=O)O7)CC6)[H])[H])(CC(C)(C)CC3)[H]

Canonical SMILES

O=C(OCCCC)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(OC8OCC(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→2)]-, butyl ester
  • Congmunoside XIV