Chem
J-GLOBAL ID：200907096598493542   Nikkaji number：J766.142H

Aplyronine B

アプリロニンB
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： C59H101N3O14
Molecular formula furigana： C59-H101-N3-O14
Molecular weight： 1076.464
InChI： InChI=1S/C59H101N3O14/c1-38-27-28-39(2)51(72-18)31-30-41(4)56(76-59(69)49(36-70-16)61(13)14)43(6)50(65)24-20-19-21-26-54(66)74-52(25-22-23-48(35-38)71-17)44(7)55(67)40(3)29-32-53(75-58(68)46(9)60(11)12)45(8)57(73-47(10)64)42(5)33-34-62(15)37-63/h19-23,26,28,33-34,37-38,40-46,48-53,55-57,65,67H,24-25,27,29-32,35-36H2,1-18H3/b20-19+,23-22+,26-21+,34-33+,39-28+/t38-,40+,41-,42-,43+,44-,45+,46+,48+,49+,50-,51+,52+,53-,55+,56-,57-/m1/s1
InChI key： LBWIGLNHANBXDK-IFHBVETKSA-N
SMILES： COC[C@H](N(C)C)C(=O)O[C@@H]1[C@H](C)CC[C@H](OC)/C(=C/C[C@@H](C)C[C@@H](OC)/C=C/C[C@H](OC(=O)/C=C/C=C/C[C@@H](O)[C@@H]1C)[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
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-19-ヒドロキシ-17-[[(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)-16-{[(2S)-2-(ジメチルアミノ)-3-メトキシプロパノイル]オキシ}-18-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-{[(2S)-2-(dimethylamino)-3-methoxypropanoyl]oxy}-18-hydroxy-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B
  • Aplyronine B
  • (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-19-hydroxy-17-[[(S)-2-dimethylamino-3-methoxypropionyl]oxy]-2-oxacyclotetracosa-5,11,21,23-tetren-1-one
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