Chem
J-GLOBAL ID：200907040579030242   Nikkaji number：J2.059.295H

Phakellistatin 3

ファケリスタチン3
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： C42H54N8O9
Molecular formula furigana： C42-H54-N8-O9
Molecular weight： 814.941
InChI： InChI=1S/C42H54N8O9/c1-23(2)19-29-39(57)50-32(21-42(59)26-13-7-8-14-27(26)46-41(42)50)40(58)49-18-10-16-31(49)36(54)44-28(20-25-11-5-4-6-12-25)35(53)43-22-33(52)48-17-9-15-30(48)37(55)47-34(24(3)51)38(56)45-29/h4-8,11-14,23-24,28-32,34,41,46,51,59H,9-10,15-22H2,1-3H3,(H,43,53)(H,44,54)(H,45,56)(H,47,55)/t24-,28+,29+,30+,31+,32+,34+,41-,42+/m1/s1
InChI key： KFCKDHAGPVEUCT-RPELCPBOSA-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]2C[C@@]3(O)[C@H](Nc4ccccc34)N2C1=O)[C@@H](C)O
Systematic name  (3)：
  • 2α,1-[カルボニル(ピロリジン-1,2α-ジイル)カルボニルイミノ[((S)-1-ベンジル-2-オキソエチレン)イミノメチレンカルボニル](ピロリジン-1,2α-ジイル)カルボニルイミノ[(S)-1-[(R)-1-ヒドロキシエチル]-2-オキソエチレン]イミノ[(S)-1-イソブチル-2-オキソエチレン]]-1,2,8,8aβ-テトラヒドロピロロ[2,3-b]インドール-3aβ(3H)-オール
  • (1S,7S,10S,19S,22S,25S,28R,36S)-10-ベンジル-36-ヒドロキシ-22-[(1R)-1-ヒドロキシエチル]-25-(2-メチルプロピル)-3,9,12,15,21,24,27,29-オクタアザヘキサシクロ[25.10.0.03,7.015,19.028,36.030,35]ヘプタトリアコンタ-30,32,34-トリエン-2,8,11,14,20,23,26-ヘプタオン
  • (1S,7S,10S,19S,22S,25S,28R,36S)-10-benzyl-36-hydroxy-22-[(1R)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.03,7.015,19.028,36.030,35]heptatriaconta-30,32,34-triene-2,8,11,14,20,23,26-heptone
Other name (3)：
  • 2α,1-[Carbonyl(pyrrolidine-1,2α-diyl)carbonylimino[((S)-1-benzyl-2-oxoethylene)iminomethylenecarbonyl](pyrrolidine-1,2α-diyl)carbonylimino[(S)-1-[(R)-1-hydroxyethyl]-2-oxoethylene]imino[(S)-1-isobutyl-2-oxoethylene]]-1,2,8,8aβ-tetrahydropyrrolo[2,3-b]indole-3aβ(3H)-ol
  • ファケリスタチン3
  • Phakellistatin 3
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