Chem
J-GLOBAL ID：200907000991169504   Nikkaji number：J556.595B

Cyclotheonamide A

シクロテオナミドA
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/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24?,26?,27-,28+,29+/m1/s1
InChI key： CDWXSPKJKIUEQF-BJVAJAFCSA-N
SMILES： NC(=N)NCCCC1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)/C=C/C(Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O)NC=O
Systematic name  (3)：
  • (4R,7S,8E,13S,16S,19S)-4-ベンジル-7-(4-ヒドロキシベンジル)-13-ホルミルアミノ-15,16-プロパノ-19-(3-グアニジノプロピル)-3,6,11,15,18-ペンタアザ-8-シクロノナデセン-1,2,5,10,14,17-ヘキサオン
  • N-[(3S,7R,10S,16S,21aS)-7-ベンジル-3-(3-カルバムイミドアミドプロピル)-10-[(4-ヒドロキシフェニル)メチル]-1,4,5,8,13,17-ヘキサオキソ-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,16H,17H,19H,20H,21H,21aH-ピロロ[2,1-j]1,4,8,11,15-ペンタアザシクロノナデカン-16-イル]ホルムアミド
  • N-[(3S,7R,10S,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]formamide
Other name (4)：
  • シクロテオナミドA
  • Cyclotheonamide A
  • (4R,7S,8E,13S,16S,19S)-4-Benzyl-7-(4-hydroxybenzyl)-13-formylamino-15,16-propano-19-(3-guanidinopropyl)-3,6,11,15,18-pentaaza-8-cyclononadecene-1,2,5,10,14,17-hexone
  • MS-1144
CAS registry number： 129033-04-1
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