(3β,16α,21β,22α)-16,21-Bis(acetyloxy)-28-hydroxy-22-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]olean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-α-L-arabinopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-β-D-glucopyranosiduronic acid

CAS Registry Number®

316157-19-4

CAS Name

(3β,16α,21β,22α)-16,21-Bis(acetyloxy)-28-hydroxy-22-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]olean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-α-L-arabinopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-β-D-glucopyranosiduronic acid

Molecular Formula

C66H96O27

Molecular Mass

1321.45

Cite this Page

(3β,16α,21β,22α)-16,21-Bis(acetyloxy)-28-hydroxy-22-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]olean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(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=316157-19-4 (retrieved 2024-11-24) (CAS RN: 316157-19-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C66H96O27/c1-29-42(73)45(76)47(78)57(84-29)92-52-43(74)35(71)27-83-59(52)90-50-49(80)51(56(81)82)91-60(53(50)93-58-48(79)46(77)44(75)36(26-67)87-58)88-39-21-22-63(8)37(62(39,6)7)20-23-64(9)38(63)18-17-33-34-24-61(4,5)54(86-31(3)70)55(89-41(72)19-16-32-14-12-11-13-15-32)66(34,28-68)40(85-30(2)69)25-65(33,64)10/h11-17,19,29,34-40,42-55,57-60,67-68,71,73-80H,18,20-28H2,1-10H3,(H,81,82)/b19-16+/t29-,34-,35-,36+,37-,38+,39-,40+,42-,43-,44-,45+,46-,47+,48+,49-,50-,51-,52+,53+,54-,55-,57-,58-,59-,60+,63-,64+,65+,66-/m0/s1

InChIKey

InChIKey=WMDYPPZNMOEMLX-QPUTYZEDSA-N

SMILES

C(O)[C@]12[C@](C=3[C@@](C)(C[C@H]1OC(C)=O)[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)[C@H](C)O9)[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)=O)[C@@H]2OC(/C=C/C%10=CC=CC=C%10)=O)[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)C(OC(=O)C)C(OC(=O)C=CC=7C=CC=CC7)C6(CO)C(OC(=O)C)CC54C)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OCC(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,16α,21β,22α)-16,21-bis(acetyloxy)-28-hydroxy-22-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]olean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-α-L-arabinopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-
  • β-D-Glucopyranosiduronic acid, (3β,16α,21β,22α)-16,21-bis(acetyloxy)-28-hydroxy-22-[[(2E)-1-oxo-3-phenyl-2-propenyl]oxy]olean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-α-L-arabinopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-
  • (3β,16α,21β,22α)-16,21-Bis(acetyloxy)-28-hydroxy-22-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]olean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-α-L-arabinopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-β-D-glucopyranosiduronic acid
  • Assamsaponin J

CAS INSIGHTSTM
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