Chem
J-GLOBAL ID：200907069967638986   Nikkaji number：J960.499E

Phallacin

ファラシン
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： C37H50N8O12S
Molecular formula furigana： C37-H50-N8-O12-S
Molecular weight： 830.910
InChI： InChI=1S/C37H50N8O12S/c1-15(2)25-32(52)44-26(27(47)36(55)56)33(53)41-23-14-58-34-19(18-8-6-7-9-20(18)42-34)11-21(29(49)40-22(30(50)43-25)12-37(4,5)57)39-28(48)16(3)38-31(51)24-10-17(46)13-45(24)35(23)54/h6-9,15-17,21-27,42,46-47,57H,10-14H2,1-5H3,(H,38,51)(H,39,48)(H,40,49)(H,41,53)(H,43,50)(H,44,52)(H,55,56)/t16-,17-,21-,22-,23-,24-,25-,26+,27-/m0/s1
InChI key： LAVFLHFIXHMDLZ-AOIDYBCRSA-N
SMILES： CC(C)[C@@H]1NC(=O)[C@H](CC(C)(C)O)NC(=O)[C@@H]2Cc3c(SC[C@H](NC(=O)[C@H](NC1=O)[C@H](O)C(=O)O)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](C)C(=O)N2)[nH]c1ccccc31
Systematic name  (3)：
  • シクロ[L-Ala-L-Trp2(1)-4-ヒドロキシ-L-Leu-L-Val-[(3S)-3-ヒドロキシ-D-Asp-]-L-Cys(1)-L-c4Hyp-]
  • (2S)-2-ヒドロキシ-2-[(1S,14R,18S,20S,23S,28S,31S,34R)-18-ヒドロキシ-28-(2-ヒドロキシ-2-メチルプロピル)-23-メチル-15,21,24,26,29,32,35-ヘプタオキソ-31-(プロパン-2-イル)-12-チア-10,16,22,25,27,30,33,36-オクタアザペンタシクロ[12.11.11.03,11.04,9.016,20]ヘキサトリアコンタ-3(11),4,6,8-テトラエン-34-イル]酢酸
  • (2S)-2-hydroxy-2-[(1S,14R,18S,20S,23S,28S,31S,34R)-18-hydroxy-28-(2-hydroxy-2-methylpropyl)-23-methyl-15,21,24,26,29,32,35-heptaoxo-31-(propan-2-yl)-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-34-yl]acetic acid
Other name (3)：
  • Cyclo[L-Ala-L-Trp2(1)-4-hydroxy-L-Leu-L-Val-[(3S)-3-hydroxy-D-Asp-]-L-Cys(1)-L-c4Hyp-]
  • ファラシン
  • Phallacin
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