Chem
J-GLOBAL ID:200907049236034185   Nikkaji number:J1.362.270A

[(1R,2R,3S)-2,3-Dihydroxy-4-(2-pyridylamino)-1-[(1R)-1,2-dihydroxyethyl]butyl]3-O-[2-(acetylamino)-3-O-(2β,3α,4α,6β-tetrahydroxy-5α-methylcyclohexane-1β-yl)-4-O-[3-O-(N-acetyl-α-neuraminosyl)-β-D-galactopyranosyl]-2-deoxy-β-D-glucopyranosyl]-β-D-galactopyranoside

[(1R,2R,3S)-2,3-ジヒドロキシ-4-(2-ピリジルアミノ)-1-[(1R)-1,2-ジヒドロキシエチル]ブチル]3-O-[2-(アセチルアミノ)-3-O-(2β,3α,4α,6β-テトラヒドロキシ-5α-メチルシクロヘキサン-1β-イル)-4-O-[3-O-(N-アセチル-α-ノイラミノシル)-β-D-ガラクトピラノシル]-2-デオキシ-β-D-グルコピラノシル]-β-D-ガラクトピラノシド
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: C49H80N4O32
Molecular formula furigana: C49-H80-N4-O32
Molecular weight: 1237.175
InChI: InChI=1S/C49H80N4O32/c1-15-28(65)34(71)35(72)42(29(15)66)80-41-27(53-17(3)60)45(83-43-32(69)22(12-56)77-46(36(43)73)81-38(21(64)11-55)30(67)19(62)9-51-25-6-4-5-7-50-25)79-24(14-58)39(41)82-47-37(74)44(33(70)23(13-57)78-47)85-49(48(75)76)8-18(61)26(52-16(2)59)40(84-49)31(68)20(63)10-54/h4-7,15,18-24,26-47,54-58,61-74H,8-14H2,1-3H3,(H,50,51)(H,52,59)(H,53,60)(H,75,76)/t15-,18-,19-,20+,21+,22+,23+,24+,26+,27+,28+,29+,30+,31+,32-,33-,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47-,49-/m0/s1
InChI key: QCTLQUGPGUFBTR-JBVSFRBOSA-N
SMILES: C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)CNc4ccccn4)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@@H]1O
Systematic name  (3):
  • [(1R,2R,3S)-2,3-ジヒドロキシ-4-(2-ピリジルアミノ)-1-[(1R)-1,2-ジヒドロキシエチル]ブチル]3-O-[2-(アセチルアミノ)-3-O-(2β,3α,4α,6β-テトラヒドロキシ-5α-メチルシクロヘキサン-1β-イル)-4-O-[3-O-(N-アセチル-α-ノイラミノシル)-β-D-ガラクトピラノシル]-2-デオキシ-β-D-グルコピラノシル]-β-D-ガラクトピラノシド
  • (2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-ジヒドロキシ-2-(ヒドロキシメチル)-6-{[(2R,3R,4R,5S)-1,2,4,5-テトラヒドロキシ-6-[(ピリジン-2-イル)アミノ]ヘキサン-3-イル]オキシ}オキサン-4-イル]オキシ}-5-アセトアミド-2-(ヒドロキシメチル)-4-{[(1R,2S,3R,4R,5S,6R)-2,3,4,6-テトラヒドロキシ-5-メチルシクロヘキシル]オキシ}オキサン-3-イル]オキシ}-3,5-ジヒドロキシ-6-(ヒドロキシメチル)オキサン-4-イル]オキシ}-5-アセトアミド-4-ヒドロキシ-6-[(1R,2R)-1,2,3-トリヒドロキシプロピル]オキサン-2-カルボン酸
  • (2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5S)-1,2,4,5-tetrahydroxy-6-[(pyridin-2-yl)amino]hexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-{[(1R,2S,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-methylcyclohexyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Other name (1):
  • [(1R,2R,3S)-2,3-Dihydroxy-4-(2-pyridylamino)-1-[(1R)-1,2-dihydroxyethyl]butyl]3-O-[2-(acetylamino)-3-O-(2β,3α,4α,6β-tetrahydroxy-5α-methylcyclohexane-1β-yl)-4-O-[3-O-(N-acetyl-α-neuraminosyl)-β-D-galactopyranosyl]-2-deoxy-β-D-glucopyranosyl]-β-D-galactopyranoside
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