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(3S,4R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one

PubChem CID: 10577817

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Topological Polar Surface Area 214.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 875.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (3S,4R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
Prediction Hob 0.0
Xlogp -2.8
Molecular Formula C22H30O14
Prediction Swissadme 0.0
Inchi Key UGOIKQCSAJUIQN-QUSSSZBTSA-N
Fcsp3 0.6818181818181818
Logs -1.46
Rotatable Bond Count 7.0
Logd -0.676
Compound Name (3S,4R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
Prediction Hob Swissadme 0.0
Exact Mass 518.164
Formal Charge 0.0
Monoisotopic Mass 518.164
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 518.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -0.8159016000000012
Inchi InChI=1S/C22H30O14/c1-2-8-9-3-4-31-19(30)10(9)7-32-20(8)36-22-17(29)18(14(26)12(6-24)34-22)35-21-16(28)15(27)13(25)11(5-23)33-21/h2-3,7-8,11-18,20-29H,1,4-6H2/t8-,11-,12-,13-,14-,15+,16-,17-,18+,20+,21+,22+/m1/s1
Smiles C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Gentiana Crassicaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
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