(3β,4α,16α,21β,22α)-28-(Acetyloxy)-16,22-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-23-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid

CAS Registry Number®

316157-17-2

CAS Name

(3β,4α,16α,21β,22α)-28-(Acetyloxy)-16,22-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-23-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid

Molecular Formula

C60H92O28

Molecular Mass

1261.36

Cite this Page

(3β,4α,16α,21β,22α)-28-(Acetyloxy)-16,22-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-23-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(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=316157-17-2 (retrieved 2024-11-25) (CAS RN: 316157-17-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C60H92O28/c1-10-24(2)50(78)88-48-47(75)60(23-80-25(3)64)27(17-55(48,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)66)83-54-46(87-52-41(73)39(71)37(69)30(20-62)82-52)43(42(74)44(85-54)49(76)77)84-53-45(35(67)28(65)21-79-53)86-51-40(72)38(70)36(68)29(19-61)81-51/h10-11,22,27-48,51-54,61-62,65-75H,12-21,23H2,1-9H3,(H,76,77)/b24-10-/t27-,28-,29+,30+,31+,32+,33+,34-,35-,36+,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,56-,57-,58+,59+,60-/m0/s1

InChIKey

InChIKey=WTISBQNOTSKOOZ-YSKWVZJOSA-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=O)(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]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[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=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C2OC5OC(CO)C(O)C(O)C5O)CCC6(C)C1CCC7(C)C6CC=C8C9CC(C)(C)C(OC(=O)C(=CC)C)C(O)C9(COC(=O)C)C(O)CC87C

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,4α,16α,21β,22α)-28-(acetyloxy)-16,22-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-23-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-
  • (3β,4α,16α,21β,22α)-28-(Acetyloxy)-16,22-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-23-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid
  • Assamsaponin H

CAS INSIGHTSTM
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