Chem
J-GLOBAL ID：200907040483577135   Nikkaji number：J462.783K

20-Methyl-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitane-3α,8,13,14α,15-pentol 8-α-linolenate 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-3α,8,13,14α,15-ペンタオール8-α-リノレナート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： C49H71NO11
Molecular formula furigana： C49-H71-N-O11
Molecular weight： 850.103
InChI： InChI=1S/C49H71NO11/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(52)61-49-37-33(29-47(55,44(59-6)42(49)53)43(37)60-45(54)32-25-22-21-23-26-32)48-35(57-4)28-34(51)46(31-56-3)30-50(2)41(48)38(49)39(58-5)40(46)48/h8-9,11-12,14-15,21-23,25-26,33-35,37-44,51,53,55H,7,10,13,16-20,24,27-31H2,1-6H3/b9-8-,12-11-,15-14-/t33-,34?,35+,37-,38+,39+,40-,41-,42?,43-,44+,46+,47?,48+,49-/m1/s1
InChI key： DIKHRVGZSOUEHM-MRIRRYKESA-N
SMILES： CC/C=C\C/C=C\C/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)C(O)C[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-3α,8,13,14α,15-ペンタオール8-α-リノレナート14-ベンゾアート
  • (1S,2R,3R,4R,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-5,7,14-トリヒドロキシ-6,16,18-トリメトキシ-13-(メトキシメチル)-11-メチル-8-[(9Z,12Z,15Z)-オクタデカ-9,12,15-トリエノイルオキシ]-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,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-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-3α,8,13,14α,15-pentol 8-α-linolenate 14-benzoate
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