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CID 16138152

PubChem CID: 16138152

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Compound Synonyms 142449-90-9, CHEMBL2230305, HY-N10142, CS-0311690, 5-[(2S,3S)-4-[(E)-2-[(2R,3R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Topological Polar Surface Area 210.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 68.0
Isotope Atom Count 0.0
Molecular Complexity 1660.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name 5-[(2S,3S)-4-[(E)-2-[(2R,3R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Prediction Hob 0.0
Xlogp 10.0
Molecular Formula C56H42O12
Prediction Swissadme 0.0
Inchi Key WZKKRZSJTLGPHH-QGYUWUKLSA-N
Fcsp3 0.1071428571428571
Logs -3.599
Rotatable Bond Count 8.0
Logd 4.345
Compound Name CID 16138152
Prediction Hob Swissadme 0.0
Exact Mass 906.268
Formal Charge 0.0
Monoisotopic Mass 906.268
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 906.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 1.0
Esol -11.732180941176471
Inchi InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52-,54+,55+,56-/m0/s1
Smiles C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)/C=C/C4=CC5=C(C=C4)O[C@H]([C@@H]5C6=C7[C@@H]([C@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
Nring 11.0
Defined Bond Stereocenter Count 1.0