Dacuronium
HIT212709848
sdf文件结构编辑类似物检索
HIT ID: HIT212709848
Cas No: 43021-45-0
分子式: C33H58N2O3
分子量: 530.837
常用名: Dacuronium
氢键受体数 (HBA): 2
氢键供体数 (HBD): 1
LogP: -3.7113729
IUPAC: 1-[(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-7-(acetyloxy)-1-hydroxy-9a,11a-dimethyl-8-(1-methylpiperidin-1-ium-1-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl]-1-methylpiperidin-1-ium
IUPAC: 1-[(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-7-(acetyloxy)-1-hydroxy-9a,11a-dimethyl-8-(1-methylpiperidin-1-ium-1-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl]-1-methylpiperidin-1-ium
SMILES: CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]4C[C@@H]([C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1)[N+]1(C)CCCCC1
SMILES: CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]4C[C@@H]([C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1)[N+]1(C)CCCCC1
InChI key: XQFBAGUGBNQLRT-ZZZJANDJSA-N
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