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(2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-10-hydroxy-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 101192599

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Topological Polar Surface Area 147.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 650.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-10-hydroxy-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.5
Molecular Formula C22H24O10
Prediction Swissadme 0.0
Inchi Key SODZZSVBHUWRIB-CURKMXJFSA-N
Fcsp3 0.4545454545454545
Logs -3.77
Rotatable Bond Count 4.0
Logd 0.75
Compound Name (2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-10-hydroxy-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 448.137
Formal Charge 0.0
Monoisotopic Mass 448.137
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 448.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -2.9172288
Inchi InChI=1S/C22H24O10/c1-28-13-5-4-10-12-8-29-14-6-9(2-3-11(14)20(12)32-21(10)17(13)25)30-22-19(27)18(26)16(24)15(7-23)31-22/h2-6,12,15-16,18-20,22-27H,7-8H2,1H3/t12-,15+,16+,18-,19+,20-,22+/m0/s1
Smiles COC1=C(C2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

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