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    Technical details about 1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one, learn more about the structure, uses, toxicity, action, side effects and more

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    1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one

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    2D Structure
    1. Also known as: 20702-77-6, Nhdc, Neohesperidin dc, Neohesperidin dhc, Neohesperidine dihydrochalcone, Neohesperidine
    Molecular Formula
    C28H36O15
    Molecular Weight
    612.6  g/mol
    InChI Key
    ITVGXXMINPYUHD-CUVHLRMHSA-N
    FDA UNII
    3X476D83QV
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
    2.1.2 InChI
    InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
    2.1.3 InChI Key
    ITVGXXMINPYUHD-CUVHLRMHSA-N
    2.1.4 Canonical SMILES
    CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O
    2.1.5 Isomeric 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=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    3X476D83QV
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Neohesperidine Dc

    2. Neohesperidine Dihydrochalcone

    2.3.2 Depositor-Supplied Synonyms

    1. 20702-77-6

    2. Nhdc

    3. Neohesperidin Dc

    4. Neohesperidin Dhc

    5. Neohesperidine Dihydrochalcone

    6. Neohesperidine

    7. Nci-c60764

    8. Neohesperidin-dihydrochalcone

    9. Neosperidin Dihydrochalcone

    10. 1-[4-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

    11. Neohesperidin Dihydrochalone

    12. Chebi:83535

    13. 3x476d83qv

    14. 1-(4-((2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

    15. 1-propanone, 1-[4-[[2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-

    16. Citrosa

    17. Neohesperidine Dc

    18. 1-(4-(((2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)tetrahydro-2h-pyran-2-yl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

    19. 1-propanone, 1-(4-((2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-

    20. Ccris 4848

    21. Einecs 243-978-6

    22. Unii-3x476d83qv

    23. Neohesperidin Dihydrochalcone (nhdc)

    24. Neosperidin-dihydrochalcone

    25. Dsstox_cid_5706

    26. Dsstox_rid_77887

    27. Dsstox_gsid_25706

    28. 1-(4-((2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-

    29. 1-propanone, 1-(4-((2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-me

    30. 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl) 2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside

    31. Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl 2-o-(6-deoxy-alpha-l-mannopyranosyl)-, Beta-d-

    32. Schembl909958

    33. Chembl1159645

    34. Dtxsid3025706

    35. Fema No. 3811

    36. Itvgxxminpyuhd-cuvhlrmhsa-

    37. Hms3884h13

    38. Hy-n0154

    39. Zinc4175639

    40. Tox21_200303

    41. S2331

    42. 1-(4-((2-o-[6-deoxy-&alpha

    43. Akos015895239

    44. Ccg-270237

    45. Cs-6419

    46. Ncgc00091109-01

    47. Ncgc00091109-02

    48. Ncgc00091109-04

    49. Ncgc00257857-01

    50. 1-(4-((2-o-[6-deoxy-alpha-l-mannopyranosyl]-beta-d-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-[3-hydroxy-4-methoxyphenyl]-1-propanone

    51. 3,5-dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]phenyl 2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside

    52. Ac-34860

    53. As-15190

    54. Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl 2-o-(6-deoxy-.alpha.-l-mannopyranosyl)-, .beta.-d-

    55. Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl-2-o-(6-deoxy-alpha-l-mannopyranosyl)-, Beta-d-

    56. Neohesperidin Dihydrochalcone [mi]

    57. Neohesperidin Dihydrochalcone, >=96%, Fg

    58. Neohesperidin Dihydrochalone [fhfi]

    59. Cas-20702-77-6

    60. Neohesperidin Dihydrochalcone [inci]

    61. Neohesperidine Dihydrochalcone [fcc]

    62. N0675

    63. Neohesperidin Dihydrochalcone [usp-rs]

    64. Neohesperidin Dihydrochalcone, >=95% (hplc)

    65. Neohesperidine Dihydrochalcone [usp-rs]

    66. Neohesperidin Dihydrochalcone, Analytical Standard

    67. 702n776

    68. A814825

    69. Q424595

    70. Sr-01000883756

    71. Neohesperidin-dihydrochalcone [ep Monograph]

    72. Q-201457

    73. Sr-01000883756-1

    74. Brd-k61032563-001-02-9

    75. Hesperetin Dihydrochalcone-4'-.beta.-neohesperidoside

    76. Neohesperidin Dihydrochalcone, European Pharmacopoeia (ep) Reference Standard

    77. Neohesperidin Dihydrochalcone, United States Pharmacopeia (usp) Reference Standard

    78. 1-(4-((2-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-dihydrochalcone Glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

    79. 1-(4-((2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yloxy)tetrahydro-2h-pyran-2-yloxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

    80. 1-[4-[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-2-[(2r,3r,4s,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one

    81. 1-[4-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4r,5r,6s)-3,4,5

    82. 1-[4-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one

    83. 1-propanone, 1-(4-((2-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-

    84. Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl 2-o-.alpha.-l-rhamnopyranosyl-

    2.4 Create Date
    2005-08-01
    3 Chemical and Physical Properties
    Molecular Weight 612.6 g/mol
    Molecular Formula C28H36O15
    XLogP3-0.3
    Hydrogen Bond Donor Count9
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count10
    Exact Mass612.20542044 g/mol
    Monoisotopic Mass612.20542044 g/mol
    Topological Polar Surface Area245 Ų
    Heavy Atom Count43
    Formal Charge0
    Complexity882
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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