Cas no 108886-09-5 ([(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-m)

[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-m structure
108886-09-5 structure
Product Name:[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-m
CAS No:108886-09-5
MF:C100H160O53
MW:2210.30863857269
CID:1190477
PubChem ID:6450519
Update Time:2025-04-20

[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-m Chemical and Physical Properties

Names and Identifiers

    • [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-m
    • [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-
    • Gymnocladus saponin G
    • 108886-09-5
    • Inchi： 1S/C100H160O53/c1-14-36(3)81(129)141-50-34-137-87(74(128)77(50)148-89-70(124)63(117)59(113)47(27-101)142-89)153-95(9,15-2)21-16-17-37(4)82(130)145-54-26-100(93(131)152-92-79(65(119)61(115)49(144-92)32-136-83-69(123)62(116)55(109)38(5)139-83)150-88-72(126)66(120)75(39(6)140-88)146-86-73(127)76(46(107)31-134-86)147-84-67(121)56(110)43(104)28-132-84)41(23-94(54,7)8)40-18-19-52-96(10)24-42(103)80(97(11,35-102)51(96)20-22-98(52,12)99(40,13)25-53(100)108)151-90-71(125)64(118)60(114)48(143-90)33-138-91-78(58(112)45(106)30-135-91)149-85-68(122)57(111)44(105)29-133-85/h15,17-18,36,38-39,41-80,83-92,101-128H,2,14,16,19-35H2,1,3-13H3/b37-17+/t36?,38-,39-,41-,42-,43+,44+,45-,46+,47+,48+,49+,50-,51+,52+,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,77-,78+,79+,80-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,95+,96-,97-,98+,99+,100+/m0/s1
    • InChI Key： WMAZPOHEKKGNRD-BVRSQSLVSA-N
    • SMILES： O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)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]([C@@H](CO[C@H]7[C@@H]([C@@H]([C@H]([C@H](C)O7)O)O)O)O6)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[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C[C@@H](C(C)(C)C[C@H]5C4=CC[C@@H]32)OC(/C(=C/CC[C@](C=C)(C)O[C@H]2[C@@H]([C@H]([C@H](CO2)OC(C(C)CC)=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)/C)=O)O)[C@]1(C)CO)O

Computed Properties

  • Exact Mass: 2208.9825
  • Monoisotopic Mass: 2208.98248
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 28
  • Hydrogen Bond Acceptor Count: 53
  • Heavy Atom Count: 153
  • Rotatable Bond Count: 36
  • Complexity: 4650
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 58
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 821
  • XLogP3: -8.4

Experimental Properties

  • PSA: 820.71

[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-m Related Literature

108886-09-5 ([(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-m) Related Products

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