Cas no 88096-19-9 ((2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-Carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(1R,2S,3R,4R)-1,3-dihydroxy-5-oxo-4-(sulfoamino)-1-sulfooxypentan-2-yl]oxy-4-hydroxy-5-(sulfooxymethyl)oxane-2-carboxylic acid)

(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-Carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(1R,2S,3R,4R)-1,3-dihydroxy-5-oxo-4-(sulfoamino)-1-sulfooxypentan-2-yl]oxy-4-hydroxy-5-(sulfooxymethyl)oxane-2-carboxylic acid structure
88096-19-9 structure
Product Name:(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-Carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(1R,2S,3R,4R)-1,3-dihydroxy-5-oxo-4-(sulfoamino)-1-sulfooxypentan-2-yl]oxy-4-hydroxy-5-(sulfooxymethyl)oxane-2-carboxylic acid
CAS No:88096-19-9
MF:C30H51N3O49S8
MW:1494.23664402962
CID:872695
Update Time:2023-08-03

(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-Carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(1R,2S,3R,4R)-1,3-dihydroxy-5-oxo-4-(sulfoamino)-1-sulfooxypentan-2-yl]oxy-4-hydroxy-5-(sulfooxymethyl)oxane-2-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • IC 831423
    • D-Glucose, O-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranuronosyl-(1-4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-2-O-sulfo-alpha-L-idopyranuronosyl-(1-4)
    • (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-Carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy
    • (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-Carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(1R,2S,3R,4R)-1,3-dihydroxy-5-oxo-4-(sulfoamino)-1-sulfooxypentan-2-yl]oxy-4-hydroxy-5-(sulfooxymethyl)oxane-2-carboxylic acid
    • Inchi: 1S/C30H51N3O49S8/c34-1-6(31-83(46,47)48)12(36)21(26(45)82-90(67,68)69)78-27-5(2-70-86(55,56)57)11(35)19(22(79-27)24(41)42)76-29-10(33-85(52,53)54)18(81-89(64,65)66)17(8(74-29)4-72-88(61,62)63)75-30-16(40)15(39)20(23(80-30)25(43)44)77-28-9(32-84(49,50)51)14(38)13(37)7(73-28)3-71-87(58,59)60/h1,5-23,26-33,35-40,45H,2-4H2,(H,41,42)(H,43,44)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/t5-,6+,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23+,26-,27-,28-,29-,30-/m1/s1
    • InChI Key: XMJBLVNFVOFYMX-QXEJRSLWSA-N
    • SMILES: S(N[C@H]1[C@@H](O[C@@H]2[C@H](C(=O)O)O[C@H]([C@H](COS(=O)(=O)O)[C@H]2O)O[C@H]([C@H](O)OS(=O)(=O)O)[C@@H]([C@H](C=O)NS(=O)(=O)O)O)O[C@H](COS(=O)(=O)O)[C@H]([C@@H]1OS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)O)O1)O)O)NS(=O)(=O)O)O)O)(=O)(=O)O

Computed Properties

  • Hydrogen Bond Donor Count: 20
  • Hydrogen Bond Acceptor Count: 52
  • Heavy Atom Count: 90
  • Rotatable Bond Count: 33
  • Complexity: 3410
  • Topological Polar Surface Area: 891

(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-Carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(1R,2S,3R,4R)-1,3-dihydroxy-5-oxo-4-(sulfoamino)-1-sulfooxypentan-2-yl]oxy-4-hydroxy-5-(sulfooxymethyl)oxane-2-carboxylic acid Related Literature

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