Name: Isomorellic acid
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT213885455
Cas No:5262-69-1
常用名:Isomorellic acid
IUPAC:(2E)-4-[(1S,2S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
IUPAC:(2E)-4-[(1S,2S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
InChI key:COVMVPHACFXMAX-UERHWIFRSA-N

分子式:C33H36O8
分子量:560.643
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[#6]\[#6](-[#6])=[#6]/[#6]-c1c2-[#8][C@@]34[#6@H]5-[#6]-[#6@@H](-[#6]=[#6]3-[#6](=O)-c2c(-[#8])c2-[#6]=[#6]C([#6])([#6])[#8]-c12)-[#6](=O)[C@]4([#6]\[#6]=[#6](/[#6])-[#6](-[#8])=O)[#8]C5([#6])[#6] |c:12,22,THB:38:9:13.12:29.27|
SMILES:[#6]\[#6](-[#6])=[#6]/[#6]-c1c2-[#8][C@@]34[#6@H]5-[#6]-[#6@@H](-[#6]=[#6]3-[#6](=O)-c2c(-[#8])c2-[#6]=[#6]C([#6])([#6])[#8]-c12)-[#6](=O)[C@]4([#6]\[#6]=[#6](/[#6])-[#6](-[#8])=O)[#8]C5([#6])[#6] |c:12,22,THB:38:9:13.12:29.27|

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