(3β,20α,22β)-22-(Acetyloxy)-20-carboxy-30-norolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranuronosyl-(1→2)-β-D-glucopyranosiduronic acid

CAS Registry Number®

118536-87-1
No image available.

CAS Name

(3β,20α,22β)-22-(Acetyloxy)-20-carboxy-30-norolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranuronosyl-(1→2)-β-D-glucopyranosiduronic acid

Molecular Formula

C50H76O21

Molecular Mass

1013.13

Cite this Page

(3β,20α,22β)-22-(Acetyloxy)-20-carboxy-30-norolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranuronosyl-(1→2)-β-D-glucopyranosiduronic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=118536-87-1 (retrieved 2024-09-21) (CAS RN: 118536-87-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C50H76O21/c1-20-28(52)29(53)34(58)41(65-20)70-38-33(57)31(55)36(40(61)62)69-43(38)71-37-32(56)30(54)35(39(59)60)68-42(37)67-26-13-14-48(7)24(45(26,3)4)12-15-50(9)25(48)11-10-22-23-18-46(5,44(63)64)19-27(66-21(2)51)47(23,6)16-17-49(22,50)8/h10,20,23-38,41-43,52-58H,11-19H2,1-9H3,(H,59,60)(H,61,62)(H,63,64)/t20-,23-,24-,25+,26-,27+,28-,29+,30-,31-,32-,33-,34+,35-,36-,37+,38+,41-,42+,43-,46-,47+,48-,49+,50+/m0/s1

InChIKey

InChIKey=PLPHOQSHVPRIJE-ZHXPUZNPSA-N

SMILES

C[C@]12C([C@]3([C@@](C)(CC1)[C@H](OC(C)=O)C[C@](C(O)=O)(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]8[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O7)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O6)C5(C)C)[H])[H]

Canonical SMILES

O=C(O)C1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C(=O)O)(C)CC(OC(=O)C)C7(C)CCC65C)C3(C)C)C(=O)O)C(OC8OC(C)C(O)C(O)C8O)C(O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,20α,22β)-22-(acetyloxy)-20-carboxy-30-norolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranuronosyl-(1→2)-
  • (3β,20α,22β)-22-(Acetyloxy)-20-carboxy-30-norolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranuronosyl-(1→2)-β-D-glucopyranosiduronic acid