Cas no 150517-85-4 (p-Lacto-N-octaose)

p-Lacto-N-octaose structure
p-Lacto-N-octaose structure
Product Name:p-Lacto-N-octaose
CAS No:150517-85-4
MF:C54H91N3O41
MW:1438.29586148262
CID:99862
Update Time:2023-08-02

p-Lacto-N-octaose Chemical and Physical Properties

Names and Identifiers

    • 3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1&reg
    • 3)-O-b-D-galactopyranosyl-(1&
    • 3)-O-b-D-galactopyranosyl-(1&reg
    • 4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1&reg
    • β-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1->3)-β-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1->3)-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1->3)-β-D-galactopyranosyl-(1->4)-D-glucose
    • para-Lacto-N-octaose
    • p-Lacto-N-octaose
    • O-beta-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Glucose
    • O-beta-delta-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-O-2-(ace
    • Inchi： 1S/C54H91N3O41/c1-13(67)55-25-34(78)42(23(11-65)90-48(25)96-45-31(75)20(8-62)87-52(38(45)82)92-41(17(71)5-59)28(72)16(70)4-58)93-53-39(83)46(32(76)21(9-63)88-53)97-49-26(56-14(2)68)35(79)43(24(12-66)91-49)94-54-40(84)47(33(77)22(10-64)89-54)98-50-27(57-15(3)69)44(30(74)19(7-61)85-50)95-51-37(81)36(80)29(73)18(6-60)86-51/h4,16-54,59-66,70-84H,5-12H2,1-3H3,(H,55,67)(H,56,68)(H,57,69)/t16-,17+,18+,19+,20+,21+,22+,23+,24+,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-,50-,51-,52-,53?,54-/m0/s1
    • InChI Key： JUJZVMYPNJNART-ZPNUIHFXSA-N
    • SMILES： O([C@H]1[C@@H]([C@H](C([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)NC(C)=O)O)O)NC(C)=O)[C@H]1[C@H]([C@@H](CO)OC([C@@H]1O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)NC(C)=O)O[C@@H]1[C@H]([C@H](O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O[C@H](CO)[C@@H]1O)O)O

Computed Properties

  • Hydrogen Bond Donor Count: 26
  • Hydrogen Bond Acceptor Count: 41
  • Heavy Atom Count: 98
  • Rotatable Bond Count: 29
  • Complexity: 2490
  • XLogP3: -15.7
  • Topological Polar Surface Area: 699

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