Chem
J-GLOBAL ID：200907025880672870   Nikkaji number：J555.133A

MDL-100240

MDL-100240
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： C26H28N2O5S
Molecular formula furigana： C26-H28-N2-O5-S
Molecular weight： 480.580
InChI： InChI=1S/C26H28N2O5S/c1-16(29)34-23(14-17-8-3-2-4-9-17)24(30)27-20-15-18-10-5-6-11-19(18)21-12-7-13-22(26(32)33)28(21)25(20)31/h2-6,8-11,20-23H,7,12-15H2,1H3,(H,27,30)(H,32,33)/t20-,21+,22-,23-/m0/s1
InChI key： AIEZUMPHACQOGT-BJESRGMDSA-N
SMILES： CC(=O)S[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@H](N2C1=O)C(=O)O
Systematic name  (3)：
  • (4S)-7β-[[(2S)-2-(アセチルチオ)-3-フェニルプロパノイル]アミノ]-1,2,3,4,6,7,8,12bα-オクタヒドロ-6-オキソピリド[2,1-a][2]ベンゾアゼピン-4β-カルボン酸
  • (2R,6S,9S)-9-[(2S)-2-(アセチルスルファニル)-3-フェニルプロパンアミド]-8-オキソ-7-アザトリシクロ[9.4.0.02,7]ペンタデカ-1(15),11,13-トリエン-6-カルボン酸
  • (2R,6S,9S)-9-[(2S)-2-(acetylsulfanyl)-3-phenylpropanamido]-8-oxo-7-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-6-carboxylic acid
Other name (2)：
  • MDL-100240
  • (4S)-7β-[[(2S)-2-(Acetylthio)-3-phenylpropanoyl]amino]-1,2,3,4,6,7,8,12bα-octahydro-6-oxopyrido[2,1-a][2]benzazepine-4β-carboxylic acid
CAS registry number： 142695-08-7
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