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

CAS Registry Number®

1293918-31-6

CAS Name

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

Molecular Formula

C57H90O24

Molecular Mass

1159.31

Cite this Page

(3β,16α,22α)-16,28-Dihydroxy-22-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-xylopyranosyl-(1→2)-O-α-L-arabinopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(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=1293918-31-6 (retrieved 2024-11-23) (CAS RN: 1293918-31-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C57H90O24/c1-10-24(2)47(72)76-34-19-52(3,4)17-26-25-11-12-31-54(7)15-14-33(53(5,6)30(54)13-16-55(31,8)56(25,9)18-32(62)57(26,34)23-59)77-51-45(81-49-40(68)38(66)37(65)29(20-58)75-49)42(41(69)43(79-51)46(70)71)78-50-44(36(64)28(61)22-74-50)80-48-39(67)35(63)27(60)21-73-48/h10-11,26-45,48-51,58-69H,12-23H2,1-9H3,(H,70,71)/b24-10-/t26-,27+,28-,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,48-,49-,50-,51+,54-,55+,56+,57-/m0/s1

InChIKey

InChIKey=BHKKNGSHLSYLPN-KOYGLFPPSA-N

SMILES

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[C@@H]2OC(/C(=C\C)/C)=O)[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(OC(=O)C(=CC)C)C6(CO)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,22α)-16,28-dihydroxy-22-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-xylopyranosyl-(1→2)-O-α-L-arabinopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-
  • (3β,16α,22α)-16,28-Dihydroxy-22-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-xylopyranosyl-(1→2)-O-α-L-arabinopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-β-D-glucopyranosiduronic acid
  • Gordonoside I
  • 3-O-β-D-Xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)-[β-D-galactopyranosyl-(1→2)]-β-D-glucuronopyranosyl-22α-angeloyloxyolean-12-ene-16α,28-diol
  • 15-Deoxygordonoside J

CAS INSIGHTSTM
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