Cecropiacic acid
HIT100411249
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HIT ID: HIT100411249
Cas No: 114175-98-3
分子式: C30H46O7
分子量: 518.691
常用名: Cecropiacic acid
氢键受体数 (HBA): 7
氢键供体数 (HBD): 4
LogP: 4.911
IUPAC: (1R,4aR,4bS,6aS,9R,10R,10aS)-2-(1-carboxy-1-methylethyl)-1-(carboxymethyl)-10-hydroxy-1,4a,4b,9,10-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-6a-carboxylic acid
IUPAC: (1R,4aR,4bS,6aS,9R,10R,10aS)-2-(1-carboxy-1-methylethyl)-1-(carboxymethyl)-10-hydroxy-1,4a,4b,9,10-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-6a-carboxylic acid
SMILES: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@](C)(CC(O)=O)C(CC[C@@]34C)C(C)(C)C(O)=O)[C@@H]2[C@]1(C)O)C(O)=O |c:9|
SMILES: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@](C)(CC(O)=O)C(CC[C@@]34C)C(C)(C)C(O)=O)[C@@H]2[C@]1(C)O)C(O)=O |c:9|
InChI key: BGDQNRGNCKACFK-QSCFBMDYSA-N
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