Jujuboside B
HIT212657880
sdf文件结构编辑类似物检索
HIT ID: HIT212657880
Cas No: 55466-05-2
分子式: C52H84O21
分子量: 1045.223
常用名: Jujuboside B
氢键受体数 (HBA): 21
氢键供体数 (HBD): 11
LogP: 0.14559516
IUPAC: (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
IUPAC: (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
SMILES: [#6]-[#6@@H]-1-[#8]-[#6@@H](-[#8]-[#6@H]-2-[#6@H](-[#8]-[#6@H]3-[#6]-[#6][C@@]4([#6])[#6@@H](-[#6]-[#6][C@]5([#6])[#6@@H]4-[#6]-[#6]-[#6@@H]4-[#6@@H]6[C@]7([#6][C@@]54[#6]-[#8]7)[#8]-[#6@H](-[#6][C@]6([#6])[#8])\[#6]=[#6](/[#6])-[#6])C3([#6])[#6])-[#8]-[#6]-[#6@H](-[#8])-[#6@@H]-2-[#8]-[#6@@H]-2-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-2-[#8]-[#6@@H]-2-[#8]-[#6]-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-2-[#8])-[#6@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8]
SMILES: [#6]-[#6@@H]-1-[#8]-[#6@@H](-[#8]-[#6@H]-2-[#6@H](-[#8]-[#6@H]3-[#6]-[#6][C@@]4([#6])[#6@@H](-[#6]-[#6][C@]5([#6])[#6@@H]4-[#6]-[#6]-[#6@@H]4-[#6@@H]6[C@]7([#6][C@@]54[#6]-[#8]7)[#8]-[#6@H](-[#6][C@]6([#6])[#8])\[#6]=[#6](/[#6])-[#6])C3([#6])[#6])-[#8]-[#6]-[#6@H](-[#8])-[#6@@H]-2-[#8]-[#6@@H]-2-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-2-[#8]-[#6@@H]-2-[#8]-[#6]-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-2-[#8])-[#6@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8]
InChI key: OAVAUZCEOWCYCC-QEOGCQCLSA-N
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