(3β,16α,21β,22α)-28-(Acetyloxy)-16,22-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid

CAS Registry Number®

259748-74-8

CAS Name

(3β,16α,21β,22α)-28-(Acetyloxy)-16,22-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid

Molecular Formula

C59H92O26

Molecular Mass

1217.35

Cite this Page

(3β,16α,21β,22α)-28-(Acetyloxy)-16,22-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(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=259748-74-8 (retrieved 2024-11-05) (CAS RN: 259748-74-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C59H92O26/c1-11-24(2)49(75)85-47-46(72)59(23-78-25(3)61)27(18-54(47,4)5)26-12-13-32-56(8)16-15-34(55(6,7)31(56)14-17-57(32,9)58(26,10)19-33(59)64)80-53-45(84-51-40(70)38(68)37(67)30(20-60)79-51)42(41(71)43(82-53)48(73)74)81-52-44(36(66)29(63)22-77-52)83-50-39(69)35(65)28(62)21-76-50/h11-12,27-47,50-53,60,62-72H,13-23H2,1-10H3,(H,73,74)/b24-11-/t27-,28+,29-,30+,31-,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,56-,57+,58+,59-/m0/s1

InChIKey

InChIKey=WAICKBYMIHVFCN-MKIQZLNVSA-N

SMILES

C(OC(C)=O)[C@]12[C@](C=3[C@@](C)(C[C@H]1O)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(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]8[C@H](O[C@H]9[C@H](O)[C@@H](O)[C@H](O)CO9)[C@@H](O)[C@@H](O)CO8)[C@H](O)[C@@H](C(O)=O)O6)CC5)[H])[H])(CC(C)(C)[C@@H](OC(/C(=C\C)/C)=O)[C@@H]2O)[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)C(OC(=O)C(=CC)C)C(O)C6(COC(=O)C)C(O)CC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7O)C(OC8OCC(O)C(O)C8OC9OCC(O)C(O)C9O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,16α,21β,22α)-28-(acetyloxy)-16,22-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-
  • β-D-Glucopyranosiduronic acid, (3β,16α,21β,22α)-28-(acetyloxy)-16,22-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-
  • (3β,16α,21β,22α)-28-(Acetyloxy)-16,22-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid
  • Assamsaponin E