(3β,4β,22β)-22-[[(2R)-3,4-Dihydro-5-hydroxy-6-methyl-4-oxo-2H-pyran-2-yl]oxy]-23-hydroxyolean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-α-L-arabinopyranosyl-(1→2)-β-D-glucopyranosiduronic acid

CAS Registry Number®

157263-01-9
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CAS Name

(3β,4β,22β)-22-[[(2R)-3,4-Dihydro-5-hydroxy-6-methyl-4-oxo-2H-pyran-2-yl]oxy]-23-hydroxyolean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-α-L-arabinopyranosyl-(1→2)-β-D-glucopyranosiduronic acid

Molecular Formula

C53H82O21

Molecular Mass

1055.21

Cite this Page

(3β,4β,22β)-22-[[(2R)-3,4-Dihydro-5-hydroxy-6-methyl-4-oxo-2H-pyran-2-yl]oxy]-23-hydroxyolean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-α-L-arabinopyranosyl-(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=157263-01-9 (retrieved 2024-09-21) (CAS RN: 157263-01-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C53H82O21/c1-23-34(58)26(56)17-33(68-23)70-32-19-48(2,3)18-25-24-9-10-30-50(5)13-12-31(51(6,22-55)29(50)11-14-53(30,8)52(24,7)16-15-49(25,32)4)71-47-43(39(63)38(62)41(72-47)44(65)66)74-46-42(35(59)27(57)21-67-46)73-45-40(64)37(61)36(60)28(20-54)69-45/h9,25,27-33,35-43,45-47,54-55,57-64H,10-22H2,1-8H3,(H,65,66)/t25-,27-,28+,29+,30+,31-,32+,33-,35-,36+,37-,38-,39-,40+,41-,42+,43+,45-,46-,47+,49+,50-,51+,52+,53+/m0/s1

InChIKey

InChIKey=AKVKZWDTBCHBPM-QOAWLURISA-N

SMILES

C[C@]12[C@@]3(C)C([C@]4([C@@](C)(CC3)[C@H](O[C@H]5CC(=O)C(O)=C(C)O5)CC(C)(C)C4)[H])=CC[C@@]1([C@]6(C)[C@@](CC2)([C@](CO)(C)[C@@H](O[C@H]7[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](O)[C@@H](C(O)=O)O7)CC6)[H])[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(OC7OC(=C(O)C(=O)C7)C)C6(C)CCC54C)C2(C)CO)C(OC8OCC(O)C(O)C8OC9OC(CO)C(O)C(O)C9O)C(O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,4β,22β)-22-[[(2R)-3,4-dihydro-5-hydroxy-6-methyl-4-oxo-2H-pyran-2-yl]oxy]-23-hydroxyolean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-α-L-arabinopyranosyl-(1→2)-
  • (3β,4β,22β)-22-[[(2R)-3,4-Dihydro-5-hydroxy-6-methyl-4-oxo-2H-pyran-2-yl]oxy]-23-hydroxyolean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-α-L-arabinopyranosyl-(1→2)-β-D-glucopyranosiduronic acid
  • Soyasaponin αa