Chem
J-GLOBAL ID：200907086101114513   Nikkaji number：J2.683.812F

Aplyronine D

アプリロニンD
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： C58H99N3O14
Molecular formula furigana： C58-H99-N3-O14
Molecular weight： 1062.437
InChI： InChI=1S/C58H99N3O14/c1-38-26-27-39(2)49(71-17)30-28-40(3)56(67)44(7)51(75-58(68)48(36-69-15)60(12)13)23-19-18-20-25-53(64)73-50(24-21-22-47(34-38)70-16)43(6)55(66)41(4)29-31-52(74-54(65)35-59(10)11)45(8)57(72-46(9)63)42(5)32-33-61(14)37-62/h18-22,25,27,32-33,37-38,40-45,47-52,55-57,66-67H,23-24,26,28-31,34-36H2,1-17H3/b19-18+,22-21+,25-20+,33-32+,39-27+/t38-,40-,41+,42-,43-,44-,45+,47+,48+,49+,50+,51?,52-,55+,56-,57-/m1/s1
InChI key： FROXDOCCUKZPLO-KXJBGIPTSA-N
SMILES： COC[C@H](N(C)C)C(=O)OC1C/C=C/C=C/C(=O)O[C@@H](C/C=C/[C@@H](C[C@H](C)C/C=C(\C)/[C@H](CC[C@@H](C)[C@@H](O)[C@@H]1C)OC)OC)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)CN(C)C)[C@H](C)[C@H](OC(=O)C)[C@H](C)/C=C/N(C)C=O
Systematic name  (3)：
  • (3S,5E,7R,9R,11E,13S,16R,17R,18S,19R,21E,23E)-3-[(1S,2S,3S,6R,7S,8R,9R,10E)-1,3,7,9-テトラメチル-2-ヒドロキシ-6-[[(ジメチルアミノ)アセチル]オキシ]-8-アセチルオキシ-11-[メチル(ホルミル)アミノ]-10-ウンデセニル]-7,13-ジメトキシ-9,12,16,18-テトラメチル-17-ヒドロキシ-19-[[(S)-2-ジメチルアミノ-3-メトキシプロピオニル]オキシ]-2-オキサシクロテトラコサ-5,11,21,23-テトラエン-1-オン
  • (3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S,7R,8S,9R,10R,11E)-9-(アセチルオキシ)-7-{[2-(ジメチルアミノ)アセチル]オキシ}-3-ヒドロキシ-4,8,10-トリメチル-12-(N-メチルホルムアミド)ドデカ-11-エン-2-イル]-10-ヒドロキシ-14,20-ジメトキシ-9,11,15,18-テトラメチル-2-オキソ-1-オキサシクロテトラコサ-3,5,15,21-テトラエン-8-イル (2S)-2-(ジメチルアミノ)-3-メトキシプロパノアート
  • (3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S,7R,8S,9R,10R,11E)-9-(acetyloxy)-7-{[2-(dimethylamino)acetyl]oxy}-3-hydroxy-4,8,10-trimethyl-12-(N-methylformamido)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl (2S)-2-(dimethylamino)-3-methoxypropanoate
Other name (3)：
  • (3S,5E,7R,9R,11E,13S,16R,17R,18S,19R,21E,23E)-3-[(1S,2S,3S,6R,7S,8R,9R,10E)-1,3,7,9-Tetramethyl-2-hydroxy-6-[[(dimethylamino)acetyl]oxy]-8-acetyloxy-11-[methyl(formyl)amino]-10-undecenyl]-7,13-dimethoxy-9,12,16,18-tetramethyl-17-hydroxy-19-[[(S)-2-dimethylamino-3-methoxypropionyl]oxy]-2-oxacyclotetracosa-5,11,21,23-tetraene-1-one
  • アプリロニンD
  • Aplyronine D
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