Chem
J-GLOBAL ID:200907050402059408
Nikkaji number:J462.787C
20-Methyl-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitane-8,13,14α,15-tetrol 8-palmitate 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-パルミタート14-ベンゾアート
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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:
C47 H73 NO10
Molecular formula furigana:
C47-H73-N-O10
Molecular weight:
812.098
InChI:
InChI=1S/C47H73NO10/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-25-34(49)58-47-35-32(28-45(52,42(56-6)40(47)50)41(35)57-43(51)31-23-20-19-21-24-31)46-33(54-4)26-27-44(30-53-3)29-48(2)39(46)36(47)37(55-5)38(44)46/h19-21,23-24,32-33,35-42,50,52H,7-18,22,25-30H2,1-6H3/t32-,33+,35-,36+,37+,38-,39-,40?,41-,42+,44+,45?,46+,47-/m1/s1
InChI key:
CNWTUSBZAWJZAB-WOXPJIKYSA-N
SMILES:
CCCCCCCCCCCCCCCC(=O)O[C@@]12[C@@H]3[C@@H](C[C@](O)([C@@H]3OC(=O)c3ccccc3)[C@@H](OC)C1O)[C@@]13[C@H]4[C@@H]2[C@H](OC)[C@@H]1[C@@](COC)(CC[C@@H]3OC)CN4C
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-パルミタート14-ベンゾアート
(1S,2R,3R,4R,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-(ヘキサデカノイルオキシ)-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-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)-8-(hexadecanoyloxy)-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-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-palmitate 14-benzoate
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