Cas no 137553-03-8 (Lup-20(29)-en-28-oicacid, 3-(sulfooxy)-, 28-(O-6-deoxy-a-L-mannopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®6)-b-D-glucopyranosyl) ester, (3a)- (9CI))

Lup-20(29)-en-28-oicacid, 3-(sulfooxy)-, 28-(O-6-deoxy-a-L-mannopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®6)-b-D-glucopyranosyl) ester, (3a)- (9CI) structure
137553-03-8 structure
Product Name:Lup-20(29)-en-28-oicacid, 3-(sulfooxy)-, 28-(O-6-deoxy-a-L-mannopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®6)-b-D-glucopyranosyl) ester, (3a)- (9CI)
CAS No:137553-03-8
MF:C48H78O20S
MW:1007.18593645096
CID:172748
PubChem ID:195847
Update Time:2025-04-19

Lup-20(29)-en-28-oicacid, 3-(sulfooxy)-, 28-(O-6-deoxy-a-L-mannopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®6)-b-D-glucopyranosyl) ester, (3a)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 3-betulinic acid 3-O-sulfate 28-O-(rhamnopyranosyl(1-4)-O-glucopyranosyl(1-6))-glucopyranoside
    • Lup-20(29)-en-28-oicacid, 3-(sulfooxy)-, 28-(O-6-deoxy-a-L-mannopyranosyl-(1&reg
    • 4)-O-b-D-glucopyranosyl-(1&reg
    • 6)-b-D-glucopyranosyl) ester, (3a)- (9CI)
    • 6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->2)]-1-O-[(3beta)-28-oxo-3-(sulfooxy)lup-20(29)-en-28-yl]-alpha-D-glucopyranose
    • Basrgg
    • 137553-03-8
    • Lup-20(29)-en-28-oicacid, 3-(sulfooxy)-, 28-(O-6-deoxy-a-L-mannopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®6)-b-D-glucopyranosyl) ester, (3a)- (9CI)
    • Inchi： 1S/C48H78O20S/c1-21(2)23-11-16-48(18-17-46(7)24(30(23)48)9-10-28-45(6)14-13-29(68-69(59,60)61)44(4,5)27(45)12-15-47(28,46)8)43(58)67-42-39(66-41-37(57)35(55)32(52)25(19-49)63-41)38(33(53)26(20-50)64-42)65-40-36(56)34(54)31(51)22(3)62-40/h22-42,49-57H,1,9-20H2,2-8H3,(H,59,60,61)/t22-,23-,24+,25+,26+,27-,28+,29-,30+,31-,32+,33+,34+,35-,36+,37+,38-,39+,40-,41+,42+,45-,46+,47+,48-/m0/s1
    • InChI Key： LLDIGFBNDXWNGP-BLWWJGNOSA-N
    • SMILES： S(=O)(=O)(O)O[C@H]1CC[C@@]2(C)[C@H](C1(C)C)CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H](C(=C)C)CC[C@]3(C(=O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)CC[C@@]12C

Computed Properties

  • Exact Mass: 1006.48084
  • Monoisotopic Mass: 1006.48071605g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 10
  • Hydrogen Bond Acceptor Count: 20
  • Heavy Atom Count: 69
  • Rotatable Bond Count: 12
  • Complexity: 2000
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 25
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.3
  • Topological Polar Surface Area: 327?2

Experimental Properties

  • PSA: 318.12

Lup-20(29)-en-28-oicacid, 3-(sulfooxy)-, 28-(O-6-deoxy-a-L-mannopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®6)-b-D-glucopyranosyl) ester, (3a)- (9CI) Related Literature

137553-03-8 (Lup-20(29)-en-28-oicacid, 3-(sulfooxy)-, 28-(O-6-deoxy-a-L-mannopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®6)-b-D-glucopyranosyl) ester, (3a)- (9CI)) Related Products

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