Name: Trigonothyrin C
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214317304
Cas No:1203471-31-1
常用名:Trigonothyrin C
IUPAC:(1R,2S,3S,4R,6R,7S,8S,10S,11R,12R,13S,15R,17S,19R)-7-(acetyloxy)-3-(benzoyloxy)-11-hydroxy-4,8,12,15-tetramethyl-17-(prop-1-en-2-yl)-5,14,16,18-tetraoxahexacyclo[13.2.1.1^{4,6}.0^{2,11}.0^{6,10}.0^{13,17}]nonadecan-19-yl benzoate
IUPAC:(1R,2S,3S,4R,6R,7S,8S,10S,11R,12R,13S,15R,17S,19R)-7-(acetyloxy)-3-(benzoyloxy)-11-hydroxy-4,8,12,15-tetramethyl-17-(prop-1-en-2-yl)-5,14,16,18-tetraoxahexacyclo[13.2.1.1^{4,6}.0^{2,11}.0^{6,10}.0^{13,17}]nonadecan-19-yl benzoate
InChI key:UJPINYTVMSLKRV-MEQHYWJYSA-N

分子式:C38H42O11
分子量:674.743
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12O[C@]3(C)O[C@]([H])([C@]4([H])[C@H](OC(=O)c5ccccc5)[C@@]5(C)O[C@@]6([C@@H]5OC(=O)c5ccccc5)[C@@H](OC(C)=O)[C@@H](C)C[C@@]6([H])[C@@]4(O)[C@@H]1C)[C@]2(O3)C(C)=C |TLB:8:6:1.2:49,46:1:6.5:49|
SMILES:[H][C@]12O[C@]3(C)O[C@]([H])([C@]4([H])[C@H](OC(=O)c5ccccc5)[C@@]5(C)O[C@@]6([C@@H]5OC(=O)c5ccccc5)[C@@H](OC(C)=O)[C@@H](C)C[C@@]6([H])[C@@]4(O)[C@@H]1C)[C@]2(O3)C(C)=C |TLB:8:6:1.2:49,46:1:6.5:49|

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