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(+)-Vitisin C

PubChem CID: 16145527

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Compound Synonyms Vitisin C, (+)-vitisin C, 180580-73-8, M2HXT5SWE2, 5-[(2S,3S)-4-[(E)-2-[(2R,3S)-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, 1,3-Benzenediol, 5-((2R,2S,3S,3S)-5-((1E)-2-((2S,3S)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-2-(4-hydroxyphenyl)-4-benzofuranyl)ethenyl)-2,2,3,3-tetrahydro-6-hydroxy-2,2-bis(4-hydroxyphenyl)(3,4-bibenzofuran)-3-yl)-, 5-((2R,2S,3S,3S)-5-((1E)-2-((2S,3S)-3-(3,5-Dihydroxyphenyl)-2,3-dihydro-6-hydroxy-2-(4-hydroxyphenyl)-4-benzofuranyl)ethenyl)-2,2,3,3-tetrahydro-6-hydroxy-2,2-bis(4-hydroxyphenyl)(3,4-bibenzofuran)-3-yl)-1,3-benzenediol, 5-((2S,3S)-4-((E)-2-((2R,3S)-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, UNII-M2HXT5SWE2, CHEMBL442911, DTXSID10583213, CHEBI:192464, Q7937134, 1,3-BENZENEDIOL, 5-(5-(2-(3-(3,5-DIHYDROXYPHENYL)-2,3-DIHYDRO-6-HYDROXY-2-(4-HYDROXYPHENYL)-4-BENZOFURANYL)ETHENYL)-2,2,3,3-TETRAHYDRO-6-HYDROXY-2,2-BIS(4-HYDROXYPHENYL)(3,4-BIBENZOFURAN)-3-YL)-, (2S-(2.ALPHA.,3.BETA.,4(E(2S*,3R*(2R*,3R*)))))-, 1,3-Benzenediol, 5-(5-(2-(3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-2-(4-hydroxyphenyl)-4-benzofuranyl)ethenyl)-2,2,3,3-tetrahydro-6-hydroxy-2,2-bis(4-hydroxyphenyl)(3,4-bibenzofuran)-3-yl)-, (2S-(2alpha,3beta,4(E(2S*,3R*(2R*,3R*)))))-, 5-[(2S,3S)-4-[(E)-2-[(2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-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
Uniprot Id n.a.
Iupac Name 5-[(2S,3S)-4-[(E)-2-[(2R,3S)-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-WHSOPTDBSA-N
Fcsp3 0.1071428571428571
Logs -3.401
Rotatable Bond Count 8.0
Logd 4.101
Compound Name (+)-Vitisin C
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 -11.732180941176473
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