Chem
J-GLOBAL ID：200907095000180360   Nikkaji number：J39.312F

Avadharidine

アバドハリジン
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： C36H51N3O10
Molecular formula furigana： C36-H51-N3-O10
Molecular weight： 685.815
InChI： InChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24?,27-,28+,29-,30+,32+,33+,34-,35+,36?/m1/s1
InChI key： ZBALYAJAWGGUCX-USVQKKQWSA-N
SMILES： CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)CCC(=O)N)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
Systematic name  (3)：
  • 4-[[[2-[(4-アミノ-1,4-ジオキソブチル)アミノ]ベンゾイル]オキシ]メチル]-20-エチル-1α,6β,14α,16β-テトラメトキシアコニタン-7,8-ジオール
  • [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-エチル-8,9-ジヒドロキシ-4,6,16,18-テトラメトキシ-11-アザヘキサシクロ[7.7.2.12,5.01,10.03,8.013,17]ノナデカン-13-イル]メチル 2-(3-カルバモイルプロパンアミド)ベンゾアート
  • [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-carbamoylpropanamido)benzoate
Other name (3)：
  • アバドハリジン
  • Avadharidine
  • 4-[[[2-[(4-Amino-1,4-dioxobutyl)amino]benzoyl]oxy]methyl]-20-ethyl-1α,6β,14α,16β-tetramethoxyaconitane-7,8-diol
CAS registry number： 509-16-0
KEGG COMPOUND： C08661
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