Chem
J-GLOBAL ID:200907048532891925   Nikkaji number:J2.421.465F

8-Acetoxy-14-benzoyloxy-20-formyl-4-(methoxymethyl)-6,16-dimethoxyaconitane-1,10,13,15-tetraol

8-アセトキシ-14-ベンゾイルオキシ-20-ホルミル-4-(メトキシメチル)-6,16-ジメトキシアコニタン-1,10,13,15-テトラオール
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: C32H41NO12
Molecular formula furigana: C32-H41-N-O12
Molecular weight: 631.675
InChI: InChI=1S/C32H41NO12/c1-16(35)45-32-19-20(42-3)21-28(14-41-2)11-10-18(36)31(21,23(19)33(13-28)15-34)30(40)12-29(39,26(43-4)24(32)37)25(22(30)32)44-27(38)17-8-6-5-7-9-17/h5-9,15,18-26,36-37,39-40H,10-14H2,1-4H3/t18?,19-,20?,21+,22-,23+,24?,25?,26?,28-,29?,30-,31+,32-/m0/s1
InChI key: TVNNUVPOTXLQFX-WLQKQGTASA-N
SMILES: COC[C@@]12CCC(O)[C@]34[C@@H]([C@H](C(OC)[C@H]13)[C@]1(OC(=O)C)[C@H]3C(OC(=O)c5ccccc5)[C@@](O)(C[C@@]43O)C(OC)C1O)N(C2)C=O
Systematic name  (3):
  • 8-アセトキシ-14-ベンゾイルオキシ-20-ホルミル-4-(メトキシメチル)-6,16-ジメトキシアコニタン-1,10,13,15-テトラオール
  • (1R,2S,3S,5R,8S,9R,10R,13S,17R)-8-(アセチルオキシ)-11-ホルミル-2,5,7,16-テトラヒドロキシ-6,18-ジメトキシ-13-(メトキシメチル)-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
  • (1R,2S,3S,5R,8S,9R,10R,13S,17R)-8-(acetyloxy)-11-formyl-2,5,7,16-tetrahydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl benzoate
Other name (1):
  • 8-Acetoxy-14-benzoyloxy-20-formyl-4-(methoxymethyl)-6,16-dimethoxyaconitane-1,10,13,15-tetraol
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