27-O-acetyl-withaferin A
HIT214314453
sdf文件结构编辑类似物检索
HIT ID: HIT214314453
Cas No: 1214886-35-7
分子式: C30H40O7
分子量: 512.643
常用名: 27-O-acetyl-withaferin A
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: [(6R)-6-[(1S)-1-[(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-15-yl]ethyl]-4-methyl-2-oxo-5,6-dihydro-2H-pyran-3-yl]methyl acetate
IUPAC: [(6R)-6-[(1S)-1-[(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-15-yl]ethyl]-4-methyl-2-oxo-5,6-dihydro-2H-pyran-3-yl]methyl acetate
SMILES: [H][C@@]12C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@]5([H])CC(C)=C(COC(C)=O)C(=O)O5)[C@@]4(C)CC[C@]3([H])[C@@]3(C)C(=O)C=C[C@H](O)[C@@]13O2 |c:40,t:17|
SMILES: [H][C@@]12C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@]5([H])CC(C)=C(COC(C)=O)C(=O)O5)[C@@]4(C)CC[C@]3([H])[C@@]3(C)C(=O)C=C[C@H](O)[C@@]13O2 |c:40,t:17|
InChI key: ARTYOOFBEGPUAU-NSXHFEBNSA-N
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