Chem
J-GLOBAL ID：200907006312594798   Nikkaji number：J462.789J

20-Methyl-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitane-8,13,14α,15-tetrol 8-oleate 14-benzoate

20-メチル-1α,6α,16β-トリメトキシ-4-(メトキシメチル)アコニタン-8,13,14α,15-テトラオール8-オレアート14-ベンゾアート
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： C49H75NO10
Molecular formula furigana： C49-H75-N-O10
Molecular weight： 838.136
InChI： InChI=1S/C49H75NO10/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(51)60-49-37-34(30-47(54,44(58-6)42(49)52)43(37)59-45(53)33-25-22-21-23-26-33)48-35(56-4)28-29-46(32-55-3)31-50(2)41(48)38(49)39(57-5)40(46)48/h14-15,21-23,25-26,34-35,37-44,52,54H,7-13,16-20,24,27-32H2,1-6H3/b15-14-/t34-,35+,37-,38+,39+,40-,41-,42?,43-,44+,46+,47?,48+,49-/m1/s1
InChI key： HCYISFMMALXSCW-VFYGCTDXSA-N
SMILES： CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@]12[C@H]3[C@H](OC)[C@H]4[C@@]5([C@@H]6C[C@](O)([C@H](OC(=O)c7ccccc7)[C@H]16)[C@@H](OC)C2O)[C@@H]3N(C)C[C@]4(COC)CC[C@@H]5OC
Systematic name  (3)：
  • 20-メチル-1α,6α,16β-トリメトキシ-4-(メトキシメチル)アコニタン-8,13,14α,15-テトラオール8-オレアート14-ベンゾアート
  • (1S,2R,3R,4R,5R,6S,8R,9R,10R,13S,16S,17R,18R)-5,7-ジヒドロキシ-6,16,18-トリメトキシ-13-(メトキシメチル)-11-メチル-8-[(9Z)-オクタデカ-9-エノイルオキシ]-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-4-イル ベンゾアート
  • (1S,2R,3R,4R,5R,6S,8R,9R,10R,13S,16S,17R,18R)-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-[(9Z)-octadec-9-enoyloxy]-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl benzoate
Other name (1)：
  • 20-Methyl-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitane-8,13,14α,15-tetrol 8-oleate 14-benzoate
Thsaurus map：
Thesaurus Map

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