Chem
J-GLOBAL ID：200907086739063355   Nikkaji number：J448.896B

Casoxin D

カソキシンD
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： C47H59N7O9
Molecular formula furigana： C47-H59-N7-O9
Molecular weight： 866.029
InChI： InChI=1S/C47H59N7O9/c1-29(2)40(51-41(56)34(48)26-32-19-21-33(55)22-20-32)46(61)53-24-10-17-38(53)42(57)49-35(27-30-12-5-3-6-13-30)44(59)54-25-11-18-39(54)45(60)52-23-9-16-37(52)43(58)50-36(47(62)63)28-31-14-7-4-8-15-31/h3-8,12-15,19-22,29,34-40,55H,9-11,16-18,23-28,48H2,1-2H3,(H,49,57)(H,50,58)(H,51,56)(H,62,63)/t34-,35-,36-,37-,38-,39-,40-/m0/s1
InChI key： ZIHBADSSMHKHEP-OAKHNGAUSA-N
SMILES： CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Systematic name  (3)：
  • L-Tyr-L-Val-L-Pro-L-Phe-L-Pro-L-Pro-L-Phe-OH
  • (2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-アミノ-3-(4-ヒドロキシフェニル)プロパンアミド]-3-メチルブタノイル]ピロリジン-2-イル]ホルムアミド}-3-フェニルプロパノイル]ピロリジン-2-カルボニル]ピロリジン-2-イル]ホルムアミド}-3-フェニルプロパン酸
  • (2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
Other name (2)：
  • カソキシンD
  • Casoxin D
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