Ergolide
HIT212670763
sdf文件结构编辑类似物检索
HIT ID: HIT212670763
Cas No: 54999-07-4
分子式: C17H22O5
分子量: 306.358
常用名: Ergolide
氢键受体数 (HBA): 5
氢键供体数 (HBD): 0
LogP: 1.12
IUPAC: (3aR,4S,4aR,7aS,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-dodecahydroazuleno[6,5-b]furan-4-yl acetate
IUPAC: (3aR,4S,4aR,7aS,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-dodecahydroazuleno[6,5-b]furan-4-yl acetate
SMILES: [H][C@]12C[C@@H](C)[C@]3([H])CCC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@]1([H])C(=C)C(=O)O2
SMILES: [H][C@]12C[C@@H](C)[C@]3([H])CCC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@]1([H])C(=C)C(=O)O2
InChI key: JCDZXDWMCKMXFF-MMLVVLEOSA-N
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