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Gal(b1-3)Gal(b1-3)Gal(b1-3)Gal(b1-3)Gal(b1-4)b-Glc

PubChem CID: 101260563

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Topological Polar Surface Area 506.0
Hydrogen Bond Donor Count 20.0
Heavy Atom Count 67.0
Isotope Atom Count 0.0
Molecular Complexity 1510.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -11.1
Molecular Formula C36H62O31
Prediction Swissadme 0.0
Inchi Key IXDOLOFGDXLOFD-ZPPGRURGSA-N
Fcsp3 1.0
Logs -0.814
Rotatable Bond Count 16.0
Logd -5.351
Compound Name Gal(b1-3)Gal(b1-3)Gal(b1-3)Gal(b1-3)Gal(b1-4)b-Glc
Prediction Hob Swissadme 0.0
Exact Mass 990.328
Formal Charge 0.0
Monoisotopic Mass 990.328
Hydrogen Bond Acceptor Count 31.0
Molecular Weight 990.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol 2.0719617999999924
Inchi InChI=1S/C36H62O31/c37-1-7-13(43)18(48)21(51)32(58-7)64-27-14(44)9(3-39)60-34(23(27)53)66-29-16(46)11(5-41)62-36(25(29)55)67-30-17(47)10(4-40)61-35(24(30)54)65-28-15(45)8(2-38)59-33(22(28)52)63-26-12(6-42)57-31(56)20(50)19(26)49/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+/m1/s1
Smiles C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)O)CO)O)CO)O)CO)O)O)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients
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