Chem
J-GLOBAL ID：200907002104399129   Nikkaji number：J766.143F

Aplyronine C

アプリロニンC
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： C53H90N2O12
Molecular formula furigana： C53-H90-N2-O12
Molecular weight： 947.305
InChI： InChI=1S/C53H90N2O12/c1-34-24-25-35(2)46(64-15)28-26-36(3)50(60)39(6)45(58)21-17-16-18-23-49(59)66-47(22-19-20-44(32-34)63-14)40(7)51(61)37(4)27-29-48(67-53(62)42(9)54(11)12)41(8)52(65-43(10)57)38(5)30-31-55(13)33-56/h16-20,23,25,30-31,33-34,36-42,44-48,50-52,58,60-61H,21-22,24,26-29,32H2,1-15H3/b17-16+,20-19+,23-18+,31-30+,35-25+/t34-,36-,37+,38-,39+,40-,41+,42+,44+,45-,46+,47+,48-,50-,51+,52-/m1/s1
InChI key： BBBHWFQBKKSMGH-VARCKLAMSA-N
SMILES： CO[C@@H]1C[C@H](C)C/C=C(\C)/[C@H](CC[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)C/C=C/C=C/C(=O)O[C@@H](C/C=C/1)[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)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-9,12,16,18-テトラメチル-17,19-ジヒドロキシ-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)-16,18-ジヒドロキシ-6,12-ジメトキシ-8,11,15,17-テトラメチル-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)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-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)：
  • アプリロニンC
  • Aplyronine C
  • (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-9,12,16,18-tetramethyl-17,19-dihydroxy-2-oxacyclotetracosa-5,11,21,23-tetren-1-one
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