Chem
J-GLOBAL ID:201207064513378770   Nikkaji number:J3.076.068I

2-O-[6-O-[6-[1-[[[2-[[[2-Oxo-7-(diethylamino)-2H-1-benzopyran-3-yl]carbonyl]amino]ethyl]thio]methyl]-2,7-dioxo-7-[[[1-[3-[[5-[(3aβ,6aβ)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-4α-yl]pentanoyl]amino]propyl]-1H-1,2,3-triazole-4-yl]methyl]amino]heptyl]-α-D-galactopyranosyl]-α-D-glucopyranosyl]-β-D-fructofuranose

2-O-[6-O-[6-[1-[[[2-[[[2-オキソ-7-(ジエチルアミノ)-2H-1-ベンゾピラン-3-イル]カルボニル]アミノ]エチル]チオ]メチル]-2,7-ジオキソ-7-[[[1-[3-[[5-[(3aβ,6aβ)-2-オキソヘキサヒドロ-1H-チエノ[3,4-d]イミダゾール-4α-イル]ペンタノイル]アミノ]プロピル]-1H-1,2,3-トリアゾール-4-イル]メチル]アミノ]ヘプチル]-α-D-ガラクトピラノシル]-α-D-グルコピラノシル]-β-D-フルクトフラノース
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: C58H87N9O23S2
Molecular formula furigana: C58-H87-N9-O23-S2
Molecular weight: 1342.490
InChI: InChI=1S/C58H87N9O23S2/c1-3-66(4-2)31-15-14-29-20-32(54(83)86-36(29)21-31)53(82)60-17-19-91-26-33(35(70)10-5-7-13-41(72)61-22-30-23-67(65-64-30)18-9-16-59-40(71)12-8-6-11-39-42-34(27-92-39)62-57(84)63-42)43(73)51-48(78)47(77)49(79)55(88-51)85-25-38-44(74)46(76)50(80)56(87-38)90-58(28-69)52(81)45(75)37(24-68)89-58/h14-15,20-21,23,33-34,37-39,42-52,55-56,68-69,73-81H,3-13,16-19,22,24-28H2,1-2H3,(H,59,71)(H,60,82)(H,61,72)(H2,62,63,84)/t33?,34-,37+,38+,39-,42-,43?,44+,45+,46-,47-,48+,49+,50+,51+,52-,55-,56+,58-/m0/s1
InChI key: WJUAVIGVTHIAAX-NOQXFWOPSA-N
SMILES: CCN(CC)c1ccc2cc(C(=O)NCCSCC(C(O)[C@H]3O[C@H](OC[C@H]4O[C@H](O[C@]5(CO)O[C@H](CO)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)C(=O)CCCCC(=O)NCc3cn(CCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)c(=O)oc2c1
Systematic name  (3):
  • 2-O-[6-O-[6-[1-[[[2-[[[2-オキソ-7-(ジエチルアミノ)-2H-1-ベンゾピラン-3-イル]カルボニル]アミノ]エチル]チオ]メチル]-2,7-ジオキソ-7-[[[1-[3-[[5-[(3aβ,6aβ)-2-オキソヘキサヒドロ-1H-チエノ[3,4-d]イミダゾール-4α-イル]ペンタノイル]アミノ]プロピル]-1H-1,2,3-トリアゾール-4-イル]メチル]アミノ]ヘプチル]-α-D-ガラクトピラノシル]-α-D-グルコピラノシル]-β-D-フルクトフラノース
  • N-{[1-(3-{5-[(3aS,4S,6aR)-2-オキソ-ヘキサヒドロ-1H-チエノ[3,4-d]イミダゾール-4-イル]ペンタンアミド}プロピル)-1H-1,2,3-トリアゾール-4-イル]メチル}-7-{[(2-{[7-(ジエチルアミノ)-2-オキソ-2H-クロメン-3-イル]ホルムアミド}エチル)スルファニル]メチル}-8-[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-ジヒドロキシ-2,5-ビス(ヒドロキシメチル)オキソラン-2-イル]オキシ}-3,4,5-トリヒドロキシオキサン-2-イル]メトキシ}-3,4,5-トリヒドロキシオキサン-2-イル]-8-ヒドロキシ-6-オキソオクタンアミド
  • N-{[1-(3-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}propyl)-1H-1,2,3-triazol-4-yl]methyl}-7-{[(2-{[7-(diethylamino)-2-oxo-2H-chromen-3-yl]formamido}ethyl)sulfanyl]methyl}-8-[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]-8-hydroxy-6-oxooctanamide
Other name (1):
  • 2-O-[6-O-[6-[1-[[[2-[[[2-Oxo-7-(diethylamino)-2H-1-benzopyran-3-yl]carbonyl]amino]ethyl]thio]methyl]-2,7-dioxo-7-[[[1-[3-[[5-[(3aβ,6aβ)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-4α-yl]pentanoyl]amino]propyl]-1H-1,2,3-triazole-4-yl]methyl]amino]heptyl]-α-D-galactopyranosyl]-α-D-glucopyranosyl]-β-D-fructofuranose
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