Chem
J-GLOBAL ID：200907000777747991   Nikkaji number：J2.567.441C

1α-Methoxy-4-methyl-7,8-(methylenedioxy)-20-ethylaconitane-6β,10,14α,16β-tetraol 14,16-di(methanesulfonate)

1α-メトキシ-4-メチル-7,8-(メチレンジオキシ)-20-エチルアコニタン-6β,10,14α,16β-テトラオール14,16-ジ(メタンスルホナート)
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： C25H39NO11S2
Molecular formula furigana： C25-H39-N-O11-S2
Molecular weight： 593.700
InChI： InChI=1S/C25H39NO11S2/c1-6-26-11-21(2)8-7-15(33-3)24-18(21)19(27)25(20(24)26)23(34-12-35-25)10-14(36-38(4,29)30)13-9-22(24,28)17(23)16(13)37-39(5,31)32/h13-20,27-28H,6-12H2,1-5H3/t13-,14+,15+,16+,17+,18-,19+,20+,21+,22+,23-,24-,25?/m1/s1
InChI key： QUESGISFRSFVMC-COWQNJPGSA-N
SMILES： CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]2[C@H](O)[C@]2(OCO[C@]52C[C@H](OS(=O)(=O)C)[C@H]2C[C@]3(O)[C@@H]5[C@H]2OS(=O)(=O)C)[C@@H]14
Systematic name  (3)：
  • 1α-メトキシ-4-メチル-7,8-(メチレンジオキシ)-20-エチルアコニタン-6β,10,14α,16β-テトラオール14,16-ジ(メタンスルホナート)
  • (1R,2S,3S,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-エチル-2,21-ジヒドロキシ-6-(メタンスルホニルオキシ)-19-メトキシ-16-メチル-9,11-ジオキサ-14-アザヘプタシクロ[10.7.2.12,5.01,13.03,8.08,12.016,20]ドコサン-4-イル メタンスルホナート
  • (1R,2S,3S,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-2,21-dihydroxy-6-(methanesulfonyloxy)-19-methoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl methanesulfonate
Other name (1)：
  • 1α-Methoxy-4-methyl-7,8-(methylenedioxy)-20-ethylaconitane-6β,10,14α,16β-tetraol 14,16-di(methanesulfonate)
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