Chem
J-GLOBAL ID：200907023612324522   Nikkaji number：J1.866.178K

Phakellistatin 13

ファケリスタチン13
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： C42H54N8O8
Molecular formula furigana： C42-H54-N8-O8
Molecular weight： 798.942
InChI： InChI=1S/C42H54N8O8/c1-24(2)19-30-38(54)47-32(21-27-22-43-29-14-8-7-13-28(27)29)42(58)50-18-10-16-34(50)39(55)45-31(20-26-11-5-4-6-12-26)37(53)44-23-35(52)49-17-9-15-33(49)40(56)48-36(25(3)51)41(57)46-30/h4-8,11-14,22,24-25,30-34,36,43,51H,9-10,15-21,23H2,1-3H3,(H,44,53)(H,45,55)(H,46,57)(H,47,54)(H,48,56)/t25-,30+,31+,32+,33+,34+,36+/m1/s1
InChI key： GCYCNNNVEBIXIM-SKOSDCFOSA-N
SMILES： CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)[C@@H](C)O
Systematic name  (3)：
  • シクロ(Pro-Phe-Gly-Pro-Thr-Leu-Trp-)
  • (6S,9S,15S,18S,21S,24S)-6-ベンジル-21-[(1R)-1-ヒドロキシエチル]-15-[(1H-インドール-3-イル)メチル]-18-(2-メチルプロピル)-1,4,7,13,16,19,22-ヘプタアザトリシクロ[22.3.0.09,13]ヘプタコサン-2,5,8,14,17,20,23-ヘプタオン
  • (6S,9S,15S,18S,21S,24S)-6-benzyl-21-[(1R)-1-hydroxyethyl]-15-[(1H-indol-3-yl)methyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
Other name (3)：
  • Cyclo(Pro-Phe-Gly-Pro-Thr-Leu-Trp-)
  • ファケリスタチン13
  • Phakellistatin 13
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