Name: Bruceantin
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT212664934
Cas No:41451-75-6
常用名:Bruceantin
别名:鸦胆停, 鸦胆亭, NSC165563, NCI165563, (-)-Bruceantin
别名:鸦胆停, 鸦胆亭, NSC165563, NCI165563, (-)-Bruceantin
IUPAC:methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-ene-17-carboxylate
IUPAC:methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-ene-17-carboxylate
InChI key:IRQXZTBHNKVIRL-GOTQHHPNSA-N

分子式:C28H36O11
分子量:548.585
氢键供体数 (HBD):3
氢键受体数 (HBA):8
LogP:0.9698861
SMILES:[H][C@]12[C@@H](OC(=O)\C=C(/C)C(C)C)C(=O)O[C@]3([H])C[C@@]4([H])C(C)=C(O)C(=O)C[C@]4(C)[C@@]4([H])[C@@H](O)[C@H](O)[C@]1(OC[C@@]234)C(=O)OC |t:21|
SMILES:[H][C@]12[C@@H](OC(=O)\C=C(/C)C(C)C)C(=O)O[C@]3([H])C[C@@]4([H])C(C)=C(O)C(=O)C[C@]4(C)[C@@]4([H])[C@@H](O)[C@H](O)[C@]1(OC[C@@]234)C(=O)OC |t:21|

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