Ethynyl estradiol 17-β-D-glucuronide
HIT219586373
sdf文件结构编辑类似物检索
HIT ID: HIT219586373
Cas No: 75803-39-3
分子式: C26H32O8
分子量: 472.534
常用名: Ethynyl estradiol 17-β-D-glucuronide
常用名: Ethynyl estradiol 17-β-D-glucuronide
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (2S,3S,4S,5R,6S)-6-{[(1R,3aS,3bR,9bS,11aS)-1-ethynyl-7-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC: (2S,3S,4S,5R,6S)-6-{[(1R,3aS,3bR,9bS,11aS)-1-ethynyl-7-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: [H][C@@]12CC[C@@](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)(C#C)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
SMILES: [H][C@@]12CC[C@@](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)(C#C)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
InChI key: SQQXJBRONRGLRT-LPVANVSSSA-N
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