Chem
J-GLOBAL ID:200907095000180360
Nikkaji number:J39.312F
Avadharidine
アバドハリジン
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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:
C36 H51 N3 O10
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
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