Simeprevir sodium
HIT212674158
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HIT ID: HIT212674158
Cas No: 1241946-89-3
分子式: C38H46N5NaO7S2
分子量: 771.92
常用名: Simeprevir sodium
氢键受体数 (HBA): 10
氢键供体数 (HBD): 1
LogP: 4.556754
IUPAC: sodium (cyclopropanesulfonyl)[(1R,4R,6S,7Z,15R,17R)-17-({7-methoxy-8-methyl-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.0^{4,6}]octadec-7-ene-4-carbonyl]azanide
IUPAC: sodium (cyclopropanesulfonyl)[(1R,4R,6S,7Z,15R,17R)-17-({7-methoxy-8-methyl-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.0^{4,6}]octadec-7-ene-4-carbonyl]azanide
SMILES: [Na+].[H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](C[C@@]1([H])C(=O)N(C)CCCC\C=C/2)Oc1cc(nc2c(C)c(OC)ccc12)-c1nc(cs1)C(C)C)C(=O)[N-]S(=O)(=O)C1CC1 |c:24|
SMILES: [Na+].[H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](C[C@@]1([H])C(=O)N(C)CCCC\C=C/2)Oc1cc(nc2c(C)c(OC)ccc12)-c1nc(cs1)C(C)C)C(=O)[N-]S(=O)(=O)C1CC1 |c:24|
InChI key: LLXQGDWGCCKOQP-MVZLLIIPSA-M
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