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(1S,4aS,5R)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol

PubChem CID: 54748480

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Compound Synonyms AKOS032947788
Topological Polar Surface Area 169.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 528.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (1S,4aS,5R)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol
Prediction Hob 0.0
Xlogp -3.3
Molecular Formula C15H24O10
Prediction Swissadme 0.0
Inchi Key XUWSHXDEJOOIND-OWYCLSEOSA-N
Fcsp3 0.8666666666666667
Logs -1.153
Rotatable Bond Count 3.0
Logd -1.449
Compound Name (1S,4aS,5R)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol
Prediction Hob Swissadme 0.0
Exact Mass 364.137
Formal Charge 0.0
Monoisotopic Mass 364.137
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 364.34
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol 0.15914860000000003
Inchi InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11?,12+,13+,14?,15-/m1/s1
Smiles CC1(C[C@H]([C@]2(C1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

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