Chem
J-GLOBAL ID：200907007438510561   Nikkaji number：J897.121H

MEN-11420

MEN-11420
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： C45H58N10O13
Molecular formula furigana： C45-H58-N10-O13
Molecular weight： 947.016
InChI： InChI=1S/C45H58N10O13/c1-21(2)13-27-39(62)53-31(17-35(59)55-45-36(48-22(3)57)38(61)37(60)33(20-56)68-45)43(66)52-30-16-34(58)47-19-32(44(67)49-27)54-40(63)28(14-23-9-5-4-6-10-23)50-41(64)29(51-42(30)65)15-24-18-46-26-12-8-7-11-25(24)26/h4-12,18,21,27-33,36-38,45-46,56,60-61H,13-17,19-20H2,1-3H3,(H,47,58)(H,48,57)(H,49,67)(H,50,64)(H,51,65)(H,52,66)(H,53,62)(H,54,63)(H,55,59)/t27-,28?,29-,30-,31-,32-,33+,36+,37+,38+,45+/m0/s1
InChI key： NGCNKEZHGRXHNL-VBUMSZEKSA-N
SMILES： CC(C)C[C@@H]1NC(=O)[C@@H]2CNC(=O)C[C@H](NC(=O)[C@H](CC(=O)N[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NC(Cc1ccccc1)C(=O)N2
Systematic name  (3)：
  • (2S,5S,8S,11S,14S,17S)-5-(フェニルメチル)-8-(1H-インドール-3-イルメチル)-14-[2-[[2-(アセチルアミノ)-2-デオキシ-β-D-グルコピラノシル]アミノ]-2-オキソエチル]-17-イソブチル-11,2-(エタノイミノメタノ)-3,6,9,12,15,18-ヘキサアザシクロオクタデカン-1,4,7,10,13,16,20-ヘプタオン
  • 2-[(1S,4S,7S,10S,13S,16S)-4-ベンジル-7-[(1H-インドール-3-イル)メチル]-16-(2-メチルプロピル)-3,6,9,12,15,18,21-ヘプタオキソ-2,5,8,11,14,17,20-ヘプタアザビシクロ[8.8.4]ドコサン-13-イル]-N-[(2R,3R,4R,5S,6R)-3-アセトアミド-4,5-ジヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]アセトアミド
  • 2-[(1S,4S,7S,10S,13S,16S)-4-benzyl-7-[(1H-indol-3-yl)methyl]-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptaazabicyclo[8.8.4]docosan-13-yl]-N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
Other name (4)：
  • MEN-11420
  • (2S,5S,8S,11S,14S,17S)-5-(Phenylmethyl)-8-(1H-indol-3-ylmethyl)-14-[2-[[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]amino]-2-oxoethyl]-17-isobutyl-11,2-(ethaniminomethano)-3,6,9,12,15,18-hexaazacyclooctadecane-1,4,7,10,13,16,20-heptone
  • ネパズタント
  • Nepadutant
CAS registry number： 183747-35-5
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