Chem
J-GLOBAL ID：200907078253819420   Nikkaji number：J960.502I

Desoxyviroidin

デスオキシビロイジン
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： C38H56N8O14S
Molecular formula furigana： C38-H56-N8-O14-S
Molecular weight： 880.970
InChI： InChI=1S/C38H56N8O14S/c1-16(2)26-33(55)45-27(18(4)49)34(56)42-24(14-47)37(58)46-13-25(50)29(51)28(46)35(57)39-17(3)30(52)40-22(31(53)41-23(32(54)44-26)12-38(5,59)15-48)11-20-19-9-7-8-10-21(19)43-36(20)61(6)60/h7-10,16-18,22-29,43,47-51,59H,11-15H2,1-6H3,(H,39,57)(H,40,52)(H,41,53)(H,42,56)(H,44,54)(H,45,55)/t17-,18-,22-,23-,24+,25+,26-,27+,28-,29-,38+,61?/m0/s1
InChI key： DRXIYUJGLISREH-YKDWRYPYSA-N
SMILES： CC(C)[C@@H]1NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@H](Cc2c([nH]c3ccccc23)S(=O)C)NC(=O)[C@H](C)NC(=O)[C@@H]2[C@@H](O)[C@H](O)CN2C(=O)[C@@H](CO)NC(=O)[C@H](NC1=O)[C@H](C)O
Systematic name  (3)：
  • シクロ[L-Ala-2-(メチルスルフィニル)-L-Trp-[(4R)-4,5-ジヒドロキシ-L-Leu-]-L-Val-D-Thr-D-Ser-3β,4α-ジヒドロキシ-L-Pro-]
  • (3S,6S,9S,12S,15R,18R,22R,23R,23aS)-9-[(2R)-2,3-ジヒドロキシ-2-メチルプロピル]-22,23-ジヒドロキシ-15-[(1S)-1-ヒドロキシエチル]-18-(ヒドロキシメチル)-6-[(2-メタンスルフィニル-1H-インドール-3-イル)メチル]-3-メチル-12-(プロパン-2-イル)-ドコサヒドロ-1H-ピロロ[1,2-a]1,4,7,10,13,16,19-ヘプタアザシクロヘンイコサン-1,4,7,10,13,16,19-ヘプタオン
  • (3S,6S,9S,12S,15R,18R,22R,23R,23aS)-9-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-15-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-6-[(2-methanesulfinyl-1H-indol-3-yl)methyl]-3-methyl-12-(propan-2-yl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone
Other name (3)：
  • Cyclo[L-Ala-2-(methylsulfinyl)-L-Trp-[(4R)-4,5-dihydroxy-L-Leu-]-L-Val-D-Thr-D-Ser-3β,4α-dihydroxy-L-Pro-]
  • デスオキシビロイジン
  • Desoxyviroidin
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