Squalamine
HIT212670494
sdf文件结构编辑类似物检索
HIT ID: HIT212670494
Cas No: 148717-90-2
分子式: C34H65N3O5S
分子量: 627.97
常用名: Squalamine
氢键受体数 (HBA): 7
氢键供体数 (HBD): 5
LogP: 3.3187764
IUPAC: {[(3R,6R)-6-[(1R,3aS,3bR,4R,5aR,7S,9aS,9bS,11aR)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl]oxy}sulfonic acid
IUPAC: {[(3R,6R)-6-[(1R,3aS,3bR,4R,5aR,7S,9aS,9bS,11aR)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl]oxy}sulfonic acid
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)NCCCNCCCCN)[C@H](C)CC[C@@H](OS(O)(=O)=O)C(C)C
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)NCCCNCCCCN)[C@H](C)CC[C@@H](OS(O)(=O)=O)C(C)C
InChI key: UIRKNQLZZXALBI-MSVGPLKSSA-N
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