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Scirpusin C

PubChem CID: 24853972

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Compound Synonyms Scirpusin C, 5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol, 5-((2S,3S)-3-(3,5-dihydroxyphenyl)-4-((E)-2-(3,5-dihydroxyphenyl)ethenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl)benzene-1,2,3-triol, CHEMBL5188369
Topological Polar Surface Area 191.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 793.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name 5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol
Prediction Hob 0.0
Xlogp 4.0
Molecular Formula C28H22O10
Prediction Swissadme 0.0
Inchi Key MXKNWJGLXBWKHE-MEYGYVAISA-N
Fcsp3 0.0714285714285714
Logs -4.506
Rotatable Bond Count 4.0
Logd 2.6
Compound Name Scirpusin C
Prediction Hob Swissadme 0.0
Exact Mass 518.121
Formal Charge 0.0
Monoisotopic Mass 518.121
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 518.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Esol -5.765307221052633
Inchi InChI=1S/C28H22O10/c29-16-3-12(4-17(30)10-16)1-2-13-7-22(35)26(37)28-23(13)24(14-5-18(31)11-19(32)6-14)27(38-28)15-8-20(33)25(36)21(34)9-15/h1-11,24,27,29-37H/b2-1+/t24-,27+/m0/s1
Smiles C1=C(C=C(C=C1O)O)/C=C/C2=CC(=C(C3=C2[C@@H]([C@H](O3)C4=CC(=C(C(=C4)O)O)O)C5=CC(=CC(=C5)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 1.0

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