Chem
J-GLOBAL ID：201707017545056260   Nikkaji number：J3.575.168H

3-O-[3-O-[3-O-(2-O,3-O,4-O-Tribenzoyl-6-O-methyl-β-D-glucopyranuronosyl)-4-O,6-O-diacetyl-2-O-benzyl-α-D-galactopyranosyl]-4-O,6-O-(benzylidene)-α-D-mannopyranosyl]-2-O-acetyl-4-O,6-O-(benzylidene)-1-deoxy-1-(isopropylthio)-β-D-galactopyranose

3-O-[3-O-[3-O-(2-O,3-O,4-O-トリベンゾイル-6-O-メチル-β-D-グルコピラヌロノシル)-4-O,6-O-ジアセチル-2-O-ベンジル-α-D-ガラクトピラノシル]-4-O,6-O-(ベンジリデン)-α-D-マンノピラノシル]-2-O-アセチル-4-O,6-O-(ベンジリデン)-1-デオキシ-1-(イソプロピルチオ)-β-D-ガラクトピラノース
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： C76H80O27S
Molecular formula furigana： C76-H80-O27-S
Molecular weight： 1457.510
InChI： InChI=1S/C76H80O27S/c1-41(2)104-76-66(91-44(5)79)60(57-53(94-76)40-89-72(99-57)50-35-23-12-24-36-50)101-73-54(80)58(55-52(92-73)39-88-71(98-55)49-33-21-11-22-34-49)100-74-64(87-37-45-25-13-7-14-26-45)59(56(90-43(4)78)51(93-74)38-86-42(3)77)102-75-65(97-69(83)48-31-19-10-20-32-48)62(96-68(82)47-29-17-9-18-30-47)61(63(103-75)70(84)85-6)95-67(81)46-27-15-8-16-28-46/h7-36,41,51-66,71-76,80H,37-40H2,1-6H3/t51-,52-,53-,54+,55-,56+,57+,58-,59+,60+,61+,62+,63+,64-,65-,66-,71?,72?,73-,74-,75-,76+/m1/s1
InChI key： APACKSFEDBMXLG-DNUHERAMSA-N
SMILES： COC(=O)[C@H]1O[C@@H](O[C@@H]2[C@@H](OCc3ccccc3)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](OC(=O)C)[C@@H](O[C@@H]5COC(O[C@H]45)c4ccccc4)SC(C)C)O[C@@H]4COC(O[C@@H]34)c3ccccc3)O[C@H](COC(=O)C)[C@@H]2OC(=O)C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
Systematic name  (3)：
  • 3-O-[3-O-[3-O-(2-O,3-O,4-O-トリベンゾイル-6-O-メチル-β-D-グルコピラヌロノシル)-4-O,6-O-ジアセチル-2-O-ベンジル-α-D-ガラクトピラノシル]-4-O,6-O-(ベンジリデン)-α-D-マンノピラノシル]-2-O-アセチル-4-O,6-O-(ベンジリデン)-1-デオキシ-1-(イソプロピルチオ)-β-D-ガラクトピラノース
  • メチル (2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-2-{[(4aR,6R,7S,8R,8aR)-6-{[(4aR,6S,7R,8S,8aS)-7-(アセチルオキシ)-2-フェニル-6-(プロパン-2-イルスルファニル)-ヘキサヒドロ-2H-ピラノ[3,2-d][1,3]ジオキシン-8-イル]オキシ}-7-ヒドロキシ-2-フェニル-ヘキサヒドロ-2H-ピラノ[3,2-d][1,3]ジオキシン-8-イル]オキシ}-5-(アセチルオキシ)-6-[(アセチルオキシ)メチル]-3-(ベンジルオキシ)オキサン-4-イル]オキシ}-3,4,5-トリス(ベンゾイルオキシ)オキサン-2-カルボキシラート
  • methyl (2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-2-{[(4aR,6R,7S,8R,8aR)-6-{[(4aR,6S,7R,8S,8aS)-7-(acetyloxy)-2-phenyl-6-(propan-2-ylsulfanyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-7-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-5-(acetyloxy)-6-[(acetyloxy)methyl]-3-(benzyloxy)oxan-4-yl]oxy}-3,4,5-tris(benzoyloxy)oxane-2-carboxylate
Other name (1)：
  • 3-O-[3-O-[3-O-(2-O,3-O,4-O-Tribenzoyl-6-O-methyl-β-D-glucopyranuronosyl)-4-O,6-O-diacetyl-2-O-benzyl-α-D-galactopyranosyl]-4-O,6-O-(benzylidene)-α-D-mannopyranosyl]-2-O-acetyl-4-O,6-O-(benzylidene)-1-deoxy-1-(isopropylthio)-β-D-galactopyranose
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