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5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)-7-methoxy-8-methylchromen-4-one

PubChem CID: 163050719

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Topological Polar Surface Area 212.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 1060.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)-7-methoxy-8-methylchromen-4-one
Prediction Hob 0.0
Xlogp 0.2
Molecular Formula C31H38O15
Prediction Swissadme 0.0
Inchi Key HBIBVIWVUMZFQY-OCQWPTQCSA-N
Fcsp3 0.5161290322580645
Logs -3.586
Rotatable Bond Count 9.0
Logd 1.25
Compound Name 5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)-7-methoxy-8-methylchromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 650.221
Formal Charge 0.0
Monoisotopic Mass 650.221
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 650.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -3.171897304347829
Inchi InChI=1S/C31H38O15/c1-12-17(40-4)9-19(21-23(34)15(11-42-28(12)21)14-6-7-16(39-3)18(8-14)41-5)44-31-29(26(37)24(35)20(10-32)45-31)46-30-27(38)25(36)22(33)13(2)43-30/h6-9,11,13,20,22,24-27,29-33,35-38H,10H2,1-5H3/t13-,20+,22-,24+,25+,26-,27+,29+,30+,31+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C(=C(C(=C3)OC)C)OC=C(C4=O)C5=CC(=C(C=C5)OC)OC)CO)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

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