Chem
J-GLOBAL ID：200907085109642989   Nikkaji number：J960.504E

[Ala1]desoxyviroidin

[Ala1]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： C36H52N8O14S
Molecular formula furigana： C36-H52-N8-O14-S
Molecular weight： 852.910
InChI： InChI=1S/C36H52N8O14S/c1-15-28(50)39-21(10-19-18-8-6-7-9-20(18)42-34(19)59(5)58)30(52)40-22(11-36(4,57)14-46)31(53)37-16(2)29(51)43-25(17(3)47)32(54)41-23(13-45)35(56)44-12-24(48)27(49)26(44)33(55)38-15/h6-9,15-17,21-27,42,45-49,57H,10-14H2,1-5H3,(H,37,53)(H,38,55)(H,39,50)(H,40,52)(H,41,54)(H,43,51)/t15-,16-,17-,21-,22-,23+,24+,25+,26-,27-,36+,59?/m0/s1
InChI key： PLVBOLJPRSTSGY-BFGSUZGFSA-N
SMILES： C[C@H](O)[C@H]1NC(=O)[C@H](C)NC(=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)NC1=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-Ala-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]-3,12-ジメチル-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]-3,12-dimethyl-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-Ala-D-Thr-D-Ser-3β,4α-dihydroxy-L-Pro-]
  • [Ala1]デスオキシビロイジン
  • [Ala1]desoxyviroidin
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