Chem
J-GLOBAL ID:200907026095533743   Nikkaji number:J2.172.058E

4,4′,4′′-(Benzene-1,3,5-triyl)tris[1,7-bis(α-D-mannopyranosyloxy)-2,5-heptadiyne-4-ol]

4,4′,4′′-(ベンゼン-1,3,5-トリイル)トリス[1,7-ビス(α-D-マンノピラノシルオキシ)-2,5-ヘプタジイン-4-オール]
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C63H84O39
Molecular formula furigana: C63-H84-O39
Molecular weight: 1465.326
InChI: InChI=1S/C63H84O39/c64-22-31-37(70)43(76)49(82)55(97-31)91-13-1-7-61(88,8-2-14-92-56-50(83)44(77)38(71)32(23-65)98-56)28-19-29(62(89,9-3-15-93-57-51(84)45(78)39(72)33(24-66)99-57)10-4-16-94-58-52(85)46(79)40(73)34(25-67)100-58)21-30(20-28)63(90,11-5-17-95-59-53(86)47(80)41(74)35(26-68)101-59)12-6-18-96-60-54(87)48(81)42(75)36(27-69)102-60/h19-21,31-60,64-90H,13-18,22-27H2/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+/m1/s1
InChI key: UBLVODBERJFFTP-AGYWEARNSA-N
SMILES: OC[C@H]1O[C@H](OCC#CC(O)(C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2cc(cc(c2)C(O)(C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(O)(C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Systematic name  (3):
  • 4,4′,4′′-(ベンゼン-1,3,5-トリイル)トリス[1,7-ビス(α-D-マンノピラノシルオキシ)-2,5-ヘプタジイン-4-オール]
  • (2S,3S,4S,5S,6R)-2-[(4-{3,5-ビス[4-ヒドロキシ-1,7-ビス({[(2S,3S,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ})ヘプタ-2,5-ジイン-4-イル]フェニル}-4-ヒドロキシ-7-{[(2S,3S,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}ヘプタ-2,5-ジイン-1-イル)オキシ]-6-(ヒドロキシメチル)オキサン-3,4,5-トリオール
  • (2S,3S,4S,5S,6R)-2-[(4-{3,5-bis[4-hydroxy-1,7-bis({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hepta-2,5-diyn-4-yl]phenyl}-4-hydroxy-7-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hepta-2,5-diyn-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Other name (1):
  • 4,4′,4′′-(Benzene-1,3,5-triyl)tris[1,7-bis(α-D-mannopyranosyloxy)-2,5-heptadiyne-4-ol]
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