Chem
J-GLOBAL ID：200907024558474307   Nikkaji number：J2.683.813D

Aplyronine E

アプリロニンE
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： C60H103N3O14
Molecular formula furigana： C60-H103-N3-O14
Molecular weight： 1090.491
InChI： InChI=1S/C60H103N3O14/c1-38-25-26-39(2)51(73-19)31-28-40(3)55(67)44(7)52(76-60(70)50(36-71-17)62(14)15)23-21-20-22-24-54(66)77-58(42(5)27-30-49(35-38)72-18)46(9)56(68)41(4)29-32-53(75-59(69)47(10)61(12)13)45(8)57(74-48(11)65)43(6)33-34-63(16)37-64/h20-22,24,26-27,30,33-34,37-38,40-47,49-53,55-58,67-68H,23,25,28-29,31-32,35-36H2,1-19H3/b21-20+,24-22+,30-27+,34-33+,39-26+/t38-,40-,41+,42?,43-,44-,45+,46+,47+,49+,50+,51+,52?,53-,55-,56+,57-,58+/m1/s1
InChI key： MQYFUELMMVIOLE-SADGHCNGSA-N
SMILES： COC[C@H](N(C)C)C(=O)OC1C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)N(C)C)[C@H](C)[C@H](OC(=O)C)[C@H](C)/C=C/N(C)C=O)C(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
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-[[(S)-2-(ジメチルアミノ)プロピオニル]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-4,9,12,16,18-ペンタメチル-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
  • (1E,3R,4R,5S,6R,9S,10S,11S)-4-(アセチルオキシ)-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17S,18R,20E,22E)-18-{[(2S)-2-(ジメチルアミノ)-3-メトキシプロパノイル]オキシ}-16-ヒドロキシ-6,12-ジメトキシ-3,8,11,15,17-ペンタメチル-24-オキソ-1-オキサシクロテトラコサ-4,10,20,22-テトラエン-2-イル]-10-ヒドロキシ-3,5,9-トリメチル-1-(N-メチルホルムアミド)ドデカ-1-エン-6-イル (2S)-2-(ジメチルアミノ)プロパノアート
  • (1E,3R,4R,5S,6R,9S,10S,11S)-4-(acetyloxy)-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17S,18R,20E,22E)-18-{[(2S)-2-(dimethylamino)-3-methoxypropanoyl]oxy}-16-hydroxy-6,12-dimethoxy-3,8,11,15,17-pentamethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl (2S)-2-(dimethylamino)propanoate
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-[[(S)-2-(dimethylamino)propionyl]oxy]-8-acetyloxy-11-[methyl(formyl)amino]-10-undecenyl]-7,13-dimethoxy-4,9,12,16,18-pentamethyl-17-hydroxy-19-[[(S)-2-dimethylamino-3-methoxypropionyl]oxy]-2-oxacyclotetracosa-5,11,21,23-tetraene-1-one
  • アプリロニンE
  • Aplyronine E
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