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5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

PubChem CID: 44257269

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Compound Synonyms SCHEMBL4742129, LMPK12050162
Topological Polar Surface Area 267.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 987.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Prediction Hob 0.0
Xlogp -2.3
Molecular Formula C27H30O15
Prediction Swissadme 0.0
Inchi Key ISNRVVKKHPECQN-UIPWJEGLSA-N
Fcsp3 0.4444444444444444
Logs -2.592
Rotatable Bond Count 5.0
Logd -0.299
Compound Name 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 594.158
Formal Charge 0.0
Monoisotopic Mass 594.158
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 594.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -1.5564411619047638
Inchi InChI=1S/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2/t11?,12?,17-,18-,21+,22?,23?,24-,26+,27+/m1/s1
Smiles C1=CC(=CC=C1C2=COC3=C(C(=C(C(=C3C2=O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)[C@H]5[C@@H](C([C@@H](C(O5)CO)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

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