28-β-D-Glucopyranosyl 29-methyl (3β,4α,20β)-3-[(3-O-α-L-arabinopyranosyl-β-D-glucopyranuronosyl)oxy]olean-12-ene-28,29-dioate

CAS Registry Number®

359775-97-6
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CAS Name

28-β-D-Glucopyranosyl 29-methyl (3β,4α,20β)-3-[(3-O-α-L-arabinopyranosyl-β-D-glucopyranuronosyl)oxy]olean-12-ene-28,29-dioate

Molecular Formula

C48H74O20

Molecular Mass

971.09

Cite this Page

28-β-D-Glucopyranosyl 29-methyl (3β,4α,20β)-3-[(3-O-α-L-arabinopyranosyl-β-D-glucopyranuronosyl)oxy]olean-12-ene-28,29-dioate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=359775-97-6 (retrieved 2024-09-20) (CAS RN: 359775-97-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C48H74O20/c1-43(2)25-10-13-47(6)26(45(25,4)12-11-27(43)65-40-34(57)35(33(56)36(67-40)37(58)59)66-38-31(54)28(51)23(50)20-63-38)9-8-21-22-18-44(3,41(60)62-7)14-16-48(22,17-15-46(21,47)5)42(61)68-39-32(55)30(53)29(52)24(19-49)64-39/h8,22-36,38-40,49-57H,9-20H2,1-7H3,(H,58,59)/t22-,23-,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34+,35-,36-,38-,39-,40+,44-,45-,46+,47+,48-/m0/s1

InChIKey

InChIKey=KYRYOPAMFZUNMD-ZYGMGLLTSA-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](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O)CO8)[C@H](O)[C@@H](C(O)=O)O7)CC6)[H])[H])(C[C@](C(OC)=O)(C)CC3)[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C(=O)OC)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(OC8OCC(O)C(O)C8O)C1O

Other Names for this Substance

  • Olean-12-ene-28,29-dioic acid, 3-[(3-O-α-L-arabinopyranosyl-β-D-glucopyranuronosyl)oxy]-, 28-β-D-glucopyranosyl 29-methyl ester, (3β,4α,20β)-
  • 28-β-D-Glucopyranosyl 29-methyl (3β,4α,20β)-3-[(3-O-α-L-arabinopyranosyl-β-D-glucopyranuronosyl)oxy]olean-12-ene-28,29-dioate