Chem
J-GLOBAL ID：201007051646769650   Nikkaji number：J2.805.544G

Acetylgitaloxin

α-アセチルギタロキシン
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： C44H66O16
Molecular formula furigana： C44-H66-O16
Molecular weight： 850.996
InChI： InChI=1S/C44H66O16/c1-21-39(50)32(57-24(4)46)17-37(54-21)60-41-23(3)56-36(16-31(41)48)59-40-22(2)55-35(15-30(40)47)58-27-9-11-42(5)26(14-27)7-8-29-28(42)10-12-43(6)38(25-13-34(49)52-19-25)33(53-20-45)18-44(29,43)51/h13,20-23,26-33,35-41,47-48,50-51H,7-12,14-19H2,1-6H3/t21-,22-,23-,26-,27+,28+,29-,30+,31+,32+,33+,35+,36+,37+,38+,39-,40-,41-,42+,43-,44+/m1/s1
InChI key： IWYJZMJWGNUJBE-NUOBOPNQSA-N
SMILES： C[C@H]1O[C@H](C[C@H](OC(=O)C)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H]([C@H](C[C@]54O)OC=O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C
Systematic name  (3)：
  • 3β-[[4-O-[4-O-(3-O-アセチル-2,6-ジデオキシ-β-D-ribo-ヘキソピラノシル)-2,6-ジデオキシ-β-D-ribo-ヘキソピラノシル]-2,6-ジデオキシ-β-D-ribo-ヘキソピラノシル]オキシ]-16β-(ホルミルオキシ)-14-ヒドロキシ-5β-カルダ-20(22)-エノリド
  • (2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1R,2S,3aS,3bR,5aR,7S,9aS,9bS,11aR)-2-(ホルミルオキシ)-3a-ヒドロキシ-9a,11a-ジメチル-1-(5-オキソ-2,5-ジヒドロフラン-3-イル)-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-7-イル]オキシ}-4-ヒドロキシ-2-メチルオキサン-3-イル]オキシ}-4-ヒドロキシ-2-メチルオキサン-3-イル]オキシ}-3-ヒドロキシ-2-メチルオキサン-4-イル アセタート
  • (2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1R,2S,3aS,3bR,5aR,7S,9aS,9bS,11aR)-2-(formyloxy)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-3-hydroxy-2-methyloxan-4-yl acetate
Other name (4)：
  • 3β-[[4-O-[4-O-(3-O-Acetyl-2,6-dideoxy-β-D-ribo-hexopyranosyl)-2,6-dideoxy-β-D-ribo-hexopyranosyl]-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-16β-(formyloxy)-14-hydroxy-5β-carda-20(22)-enolide
  • Acetylgitaloxin
  • α-アセチルギタロキシン
  • alpha-Acetylgitaloxin
CAS registry number： 7263-26-5
KEGG COMPOUND： C16749
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