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2-{[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol tetrahydrate

PubChem CID: 19706252

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Compound Synonyms PD065451, 2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol tetrahydrate
Topological Polar Surface Area 352.0
Hydrogen Bond Donor Count 18.0
Heavy Atom Count 49.0
Isotope Atom Count 0.0
Molecular Complexity 933.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-[[6-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, tetrahydrate
Prediction Hob 0.0
Molecular Formula C24H50O25
Prediction Swissadme 0.0
Inchi Key KUVZQLSUXDNGAW-UHFFFAOYSA-N
Fcsp3 1.0
Logs 0.756
Rotatable Bond Count 11.0
Logd -3.221
Compound Name 2-{[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol tetrahydrate
Prediction Hob Swissadme 0.0
Exact Mass 738.264
Formal Charge 0.0
Monoisotopic Mass 738.264
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 738.6
Covalent Unit Count 5.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 0.0
Esol 2.5371381999999967
Inchi InChI=1S/C24H42O21.4H2O/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24, , , , /h6-23,25-38H,1-5H2, 4*1H2
Smiles C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O.O.O.O.O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Capparis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Lablab Niger (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Leonurus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Lycopus Lucidus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Sabia Schumanniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Stachys Tuberifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Trollius Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Urtica Cannabina (Plant) Rel Props:Source_db:cmaup_ingredients
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