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6-O-Acetylscandoside

PubChem CID: 6324968

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Compound Synonyms 6-O-Acetylscandoside, (1S,4aS,5R,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid, 118292-15-2, AKOS040736204, FA146188
Topological Polar Surface Area 192.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 733.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (1S,4aS,5R,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
Prediction Hob 0.0
Xlogp -3.2
Molecular Formula C18H24O12
Prediction Swissadme 0.0
Inchi Key DKSJVXMWGQVIEW-FUIAOSIISA-N
Fcsp3 0.6666666666666666
Logs -0.878
Rotatable Bond Count 7.0
Logd -0.548
Compound Name 6-O-Acetylscandoside
Prediction Hob Swissadme 0.0
Exact Mass 432.127
Formal Charge 0.0
Monoisotopic Mass 432.127
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 432.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -0.6097940000000011
Inchi InChI=1S/C18H24O12/c1-6(21)28-9-2-7(3-19)11-12(9)8(16(25)26)5-27-17(11)30-18-15(24)14(23)13(22)10(4-20)29-18/h2,5,9-15,17-20,22-24H,3-4H2,1H3,(H,25,26)/t9-,10-,11-,12+,13-,14+,15-,17+,18+/m1/s1
Smiles CC(=O)O[C@@H]1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO
Nring 3.0
Defined Bond Stereocenter Count 0.0

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