Chem
J-GLOBAL ID：201707018479427436   Nikkaji number：J3.571.474J

1-((7S,10R,13R)-7-Benzyl-7-isopropyl-10-hydroxymethyl-13-(2-carboxyethyl)-6,9,12,15-tetraoxo-5,8,11,14-tetraaza-6,7,8,9,10,11,12,13,14,15-decahydro-5H-benzocyclotridecene-2-yl)piperidine-4-carboxylic acid

1-[(3S,6R,9R)-3-ベンジル-9-(2-カルボキシエチル)-6-(ヒドロキシメチル)-2,5,8,11-テトラオキソ-3-(プロパン-2-イル)-2,3,4,5,6,7,8,9,10,11-デカヒドロ-1H-1,4,7,10-ベンゾテトラザシクロトリデシン-13-イル]ピペリジン-4-カルボン酸
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： C33H41N5O9
Molecular formula furigana： C33-H41-N5-O9
Molecular weight： 651.717
InChI： InChI=1S/C33H41N5O9/c1-19(2)33(17-20-6-4-3-5-7-20)32(47)36-24-9-8-22(38-14-12-21(13-15-38)31(45)46)16-23(24)28(42)34-25(10-11-27(40)41)29(43)35-26(18-39)30(44)37-33/h3-9,16,19,21,25-26,39H,10-15,17-18H2,1-2H3,(H,34,42)(H,35,43)(H,36,47)(H,37,44)(H,40,41)(H,45,46)/t25-,26-,33+/m1/s1
InChI key： YCVXGOSTKIYMCZ-ZJDJHBDQSA-N
SMILES： CC(C)[C@]1(Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(=O)O)NC(=O)c2cc(ccc2NC1=O)N1CCC(CC1)C(=O)O
Systematic name  (3)：
  • 1-((7S,10R,13R)-7-ベンジル-7-イソプロピル-10-ヒドロキシメチル-13-(2-カルボキシエチル)-6,9,12,15-テトラオキソ-5,8,11,14-テトラアザ-6,7,8,9,10,11,12,13,14,15-デカヒドロ-5H-ベンゾシクロトリデセン-2-イル)ピペリジン-4-カルボン酸
  • 1-[(3S,6R,9R)-3-ベンジル-9-(2-カルボキシエチル)-6-(ヒドロキシメチル)-2,5,8,11-テトラオキソ-3-(プロパン-2-イル)-2,3,4,5,6,7,8,9,10,11-デカヒドロ-1H-1,4,7,10-ベンゾテトラザシクロトリデシン-13-イル]ピペリジン-4-カルボン酸
  • 1-[(3S,6R,9R)-3-benzyl-9-(2-carboxyethyl)-6-(hydroxymethyl)-2,5,8,11-tetraoxo-3-(propan-2-yl)-2,3,4,5,6,7,8,9,10,11-decahydro-1H-1,4,7,10-benzotetrazacyclotridecin-13-yl]piperidine-4-carboxylic acid
Other name (1)：
  • 1-((7S,10R,13R)-7-Benzyl-7-isopropyl-10-hydroxymethyl-13-(2-carboxyethyl)-6,9,12,15-tetraoxo-5,8,11,14-tetraaza-6,7,8,9,10,11,12,13,14,15-decahydro-5H-benzocyclotridecene-2-yl)piperidine-4-carboxylic acid
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