Cas no 156031-90-2 (Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-2,16,23-trihydroxy-, O-D-apio-β-D-furanosyl-(1→3)-O-[β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl ester, (2β,3β,4α,16α)-)

Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-2,16,23-trihydroxy-, O-D-apio-β-D-furanosyl-(1→3)-O-[β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl ester, (2β,3β,4α,16α)- structure
156031-90-2 structure
Product Name:Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-2,16,23-trihydroxy-, O-D-apio-β-D-furanosyl-(1→3)-O-[β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl ester, (2β,3β,4α,16α)-
CAS No:156031-90-2
MF:C57H92O27
MW:1209.32420158386
CID:191014
Update Time:2024-03-01

Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-2,16,23-trihydroxy-, O-D-apio-β-D-furanosyl-(1→3)-O-[β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl ester, (2β,3β,4α,16α)- Chemical and Physical Properties

Names and Identifiers

    • Heteropappussaponin5
    • 2)-a-L-arabinopyranosyl ester, (2b,3b,4a,16a)- (9CI)
    • 4)]-O-6-deoxy-a-L-mannopyranosyl-(1&reg
    • Olean-12-en-28-oicacid, 3-(b-D-glucopyranosyloxy)-2,16,23-trihydroxy-,O-D-apio-b-D-furanosyl-(1&reg
    • Heteropappussaponin 5
    • CID 101660735
    • Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-2,16,23-trihydroxy-, O-D-apio-β-D-furanosyl-(1→3)-O-[β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl ester, (2β,3β,4α,16α)-
    • Inchi： 1S/C57H92O27/c1-23-40(80-45-37(69)33(65)27(62)18-75-45)41(81-49-43(72)56(74,21-60)22-77-49)39(71)47(78-23)82-42-34(66)28(63)19-76-48(42)84-50(73)57-13-12-51(2,3)14-25(57)24-8-9-31-52(4)15-26(61)44(83-46-38(70)36(68)35(67)29(17-58)79-46)53(5,20-59)30(52)10-11-54(31,6)55(24,7)16-32(57)64/h8,23,25-49,58-72,74H,9-22H2,1-7H3/t23-,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35+,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52-,53-,54+,55+,56+,57+/m0/s1
    • InChI Key： PLJSZTWPKCIBLG-YAHQMLFPSA-N
    • SMILES： O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@H]1[C@H](C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@]4(C)C[C@H]([C@@]5(C(=O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@H](C)O6)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O[C@H]6[C@@H]([C@@](CO)(CO6)O)O)O)CCC(C)(C)C[C@H]5C4=CC[C@@H]32)O)[C@]1(C)CO)O

Computed Properties

  • Exact Mass: 1208.583
  • Monoisotopic Mass: 1208.583
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 16
  • Hydrogen Bond Acceptor Count: 27
  • Heavy Atom Count: 84
  • Rotatable Bond Count: 14
  • Complexity: 2370
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 32
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 433

Experimental Properties

  • Density: 1.54±0.1 g/cm3(Predicted)
  • pka: 12.67±0.70(Predicted)

Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-2,16,23-trihydroxy-, O-D-apio-β-D-furanosyl-(1→3)-O-[β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl ester, (2β,3β,4α,16α)- Related Literature

Related Categories

156031-90-2 (Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-2,16,23-trihydroxy-, O-D-apio-β-D-furanosyl-(1→3)-O-[β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl ester, (2β,3β,4α,16α)-) Related Products

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