Chem
J-GLOBAL ID：200907097425618206   Nikkaji number：J1.103.875A

Pseudotheonamide C

プソイドテオナミドC
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： C36H45N9O8
Molecular formula furigana： C36-H45-N9-O8
Molecular weight： 731.811
InChI： InChI=1S/C36H45N9O8/c37-20-27(39-21-46)32(50)41-26(19-22-6-2-1-3-7-22)31(49)40-24(18-23-10-13-25(47)14-11-23)12-15-30(48)44-16-4-8-28(44)33(51)42-29-9-5-17-45-35(38)43-34(52)36(29,45)53/h1-3,6-7,10-15,21,24,26-29,47,53H,4-5,8-9,16-20,37H2,(H,39,46)(H,40,49)(H,41,50)(H,42,51)(H2,38,43,52)/t24-,26-,27+,28+,29+,36-/m1/s1
InChI key： HITVLOSFQWWKBR-QQXGZXARSA-N
SMILES： NC[C@H](NC=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C=CC(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCN2C(=N)NC(=O)[C@]12O
Systematic name  (3)：
  • D-Phe-[(4S)-4-アミノ*-5-(4-ヒドロキシフェニル)-2-ペンテノイル]-[(2S)-2-(ホルミルアミノ)-βAla-]-L-Pro-[(8S)-1-オキソ-3-イミノ-8aα-ヒドロキシオクタヒドロイミダゾ[1,5-a]ピリジン-8α-イル]NH2
  • (2S)-N-[(8S,8aR)-8a-ヒドロキシ-3-イミノ-1-オキソ-オクタヒドロイミダゾ[1,5-a]ピリジン-8-イル]-1-[(4S)-4-[(2R)-2-[(2S)-3-アミノ-2-ホルムアミドプロパンアミド]-3-フェニルプロパンアミド]-5-(4-ヒドロキシフェニル)ペンタ-2-エノイル]ピロリジン-2-カルボキサミド
  • (2S)-N-[(8S,8aR)-8a-hydroxy-3-imino-1-oxo-octahydroimidazo[1,5-a]pyridin-8-yl]-1-[(4S)-4-[(2R)-2-[(2S)-3-amino-2-formamidopropanamido]-3-phenylpropanamido]-5-(4-hydroxyphenyl)pent-2-enoyl]pyrrolidine-2-carboxamide
Other name (3)：
  • D-Phe-[(4S)-4-Amino*-5-(4-hydroxyphenyl)-2-pentenoyl]-[(2S)-2-(formylamino)-βAla-]-L-Pro-[(8S)-1-oxo-3-imino-8aα-hydroxyoctahydroimidazo[1,5-a]pyridine-8α-yl]NH2
  • プソイドテオナミドC
  • Pseudotheonamide C
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