Name: Perforatumone
Rating: 5 (10 reviews)

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sdf 文件

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类似物检索

HIT ID:HIT214312285
Cas No:827319-50-6;1600490-96-7
常用名:Perforatumone
IUPAC:(1R,3S,4R,5R,6S)-4-methyl-5-(3-methyl-2-oxobutanoyl)-1,3,6-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-7-oxabicyclo[4.2.1]nonane-8,9-dione
IUPAC:(1R,3S,4R,5R,6S)-4-methyl-5-(3-methyl-2-oxobutanoyl)-1,3,6-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-7-oxabicyclo[4.2.1]nonane-8,9-dione
InChI key:MDEFUUIAPRQDDQ-AWJYBGKTSA-N

分子式:C35H52O5
分子量:552.796
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[#6]-[#6](-[#6])-[#6](=O)-[#6](=O)-[#6@H]1[C@]2([#6]\[#6]=[#6](\[#6])-[#6])[#8]-[#6](=O)[C@]([#6]\[#6]=[#6](\[#6])-[#6])([#6]-[#6@H](-[#6]\[#6]=[#6](\[#6])-[#6])[C@@]1([#6])[#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#6]2=O |TLB:5:7:14.15:38,31:30:14.15:38,32:30:14.15:38,THB:25:24:14.15:38|
SMILES:[#6]-[#6](-[#6])-[#6](=O)-[#6](=O)-[#6@H]1[C@]2([#6]\[#6]=[#6](\[#6])-[#6])[#8]-[#6](=O)[C@]([#6]\[#6]=[#6](\[#6])-[#6])([#6]-[#6@H](-[#6]\[#6]=[#6](\[#6])-[#6])[C@@]1([#6])[#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#6]2=O |TLB:5:7:14.15:38,31:30:14.15:38,32:30:14.15:38,THB:25:24:14.15:38|

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