(3β,4α,16α)-17-Carboxy-16-hydroxy-23-oxo-28-norolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-β-D-glucopyranosiduronic acid

CAS Registry Number®

210426-59-8
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CAS Name

(3β,4α,16α)-17-Carboxy-16-hydroxy-23-oxo-28-norolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-β-D-glucopyranosiduronic acid

Molecular Formula

C48H74O20

Molecular Mass

971.09

Cite this Page

(3β,4α,16α)-17-Carboxy-16-hydroxy-23-oxo-28-norolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(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=210426-59-8 (retrieved 2024-09-20) (CAS RN: 210426-59-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C48H74O20/c1-20-28(52)30(54)32(56)39(63-20)66-35-34(58)36(38(59)60)67-41(37(35)68-40-33(57)31(55)29(53)23(18-49)64-40)65-27-11-12-44(4)24(45(27,5)19-50)10-13-46(6)25(44)9-8-21-22-16-43(2,3)14-15-48(22,42(61)62)26(51)17-47(21,46)7/h8,19-20,22-37,39-41,49,51-58H,9-18H2,1-7H3,(H,59,60)(H,61,62)/t20-,22-,23+,24+,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37+,39-,40-,41+,44-,45-,46+,47+,48+/m0/s1

InChIKey

InChIKey=QRMHDTDMGJTOJK-CNRXKUHWSA-N

SMILES

C[C@]12C([C@]3([C@@](C(O)=O)([C@H](O)C1)CCC(C)(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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@H]8[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)[C@H](O)[C@@H](C(O)=O)O6)[C@]5(C=O)C)[H])[H]

Canonical SMILES

O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OC(C)C(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)O)C(O)CC76C

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,4α,16α)-17-carboxy-16-hydroxy-23-oxo-28-norolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-
  • (3β,4α,16α)-17-Carboxy-16-hydroxy-23-oxo-28-norolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-β-D-glucopyranosiduronic acid
  • Quillaic acid 3-O-{α-L-rhamnopyranosyl-(1→3)-[β-D-galactopyranosyl-(1→2)]-β-D-glucopyranosiduronic acid}
  • Quillaic acid 3-O-β-D-galactopyranosyl(1→2)-[α-L-rhamnopyranosyl(1→3)]-β-D-glucuronopyranoside

Deleted or Replaced CAS Registry Numbers

1873360-73-6