Chem
J-GLOBAL ID：200907022965783168
Nikkaji number：J908.799K
N-[(S)-1-[[2-[(4-O-β-D-Galactopyranosyl-β-D-glucopyranosyl)oxy]ethyl]carbamoyl]-5-[[5-[[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol]-4-yl]pentanoyl]amino]pentyl]-2-(methylperoxy)-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzamide
N-[(S)-1-[[2-[(4-O-β-D-ガラクトピラノシル-β-D-グルコピラノシル)オキシ]エチル]カルバモイル]-5-[[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]ペンタノイル]アミノ]ペンチル]-2-(メチルペルオキシ)-4-[3-(トリフルオロメチル)-3H-ジアジリン-3-イル]ベンズアミド
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
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
Molecular formula： C40H58F3N7O17S
Molecular formula furigana： C40-H58-F3-N7-O17-S
Molecular weight： 997.990
InChI：
InChI=1S/C40H58F3N7O17S/c1-62-67-22-14-18(39(49-50-39)40(41,42)43)9-10-19(22)34(59)46-20(6-4-5-11-44-26(53)8-3-2-7-25-27-21(17-68-25)47-38(61)48-27)35(60)45-12-13-63-36-32(58)30(56)33(24(16-52)65-36)66-37-31(57)29(55)28(54)23(15-51)64-37/h9-10,14,20-21,23-25,27-33,36-37,51-52,54-58H,2-8,11-13,15-17H2,1H3,(H,44,53)(H,45,60)(H,46,59)(H2,47,48,61)/t20-,21-,23+,24+,25-,27-,28-,29-,30+,31+,32+,33+,36+,37-/m0/s1
InChI key：
VMBZQUVKFBYCRJ-YSPWDOMFSA-N
SMILES：
COOc1cc(ccc1C(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C1(N=N1)C(F)(F)F
Systematic name (3)：
- N-[(S)-1-[[2-[(4-O-β-D-ガラクトピラノシル-β-D-グルコピラノシル)オキシ]エチル]カルバモイル]-5-[[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]ペンタノイル]アミノ]ペンチル]-2-(メチルペルオキシ)-4-[3-(トリフルオロメチル)-3H-ジアジリン-3-イル]ベンズアミド
- (2S)-6-{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}-N-(2-{[(2R,3R,4R,5S,6R)-3,4-ジヒドロキシ-6-(ヒドロキシメチル)-5-{[(2S,3R,4S,5R,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}オキサン-2-イル]オキシ}エチル)-2-{[2-(メチルペルオキシ)-4-[3-(トリフルオロメチル)-3H-ジアジリン-3-イル]フェニル]ホルムアミド}ヘキサンアミド
- (2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}-N-(2-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-2-{[2-(methylperoxy)-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl]formamido}hexanamide
- N-[(S)-1-[[2-[(4-O-β-D-Galactopyranosyl-β-D-glucopyranosyl)oxy]ethyl]carbamoyl]-5-[[5-[[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol]-4-yl]pentanoyl]amino]pentyl]-2-(methylperoxy)-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzamide
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