Notoginsenoside R4
HIT214317418
sdf文件结构编辑类似物检索
HIT ID: HIT214317418
Cas No: 87741-77-3
分子式: C59H100O27
分子量: 1241.422
常用名: Notoginsenoside R4
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC: (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: [H][C@@]1([#6]-[#6][C@]2([#6])[C@]1([H])[#6@H](-[#8])-[#6][C@]1([H])[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8]-[#6@@H]-4-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-4-[#8]-[#6@@H]-4-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-4-[#8])C([#6])([#6])[C@]3([H])[#6]-[#6][C@@]21[#6])[C@]([#6])([#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8]-[#6@@H]-2-[#8]-[#6@H](-[#6]-[#8]-[#6@@H]-3-[#8]-[#6]-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-3-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-2-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8]
SMILES: [H][C@@]1([#6]-[#6][C@]2([#6])[C@]1([H])[#6@H](-[#8])-[#6][C@]1([H])[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8]-[#6@@H]-4-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-4-[#8]-[#6@@H]-4-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-4-[#8])C([#6])([#6])[C@]3([H])[#6]-[#6][C@@]21[#6])[C@]([#6])([#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8]-[#6@@H]-2-[#8]-[#6@H](-[#6]-[#8]-[#6@@H]-3-[#8]-[#6]-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-3-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-2-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8]
InChI key: IWDYQBDCEDNTDP-BHPIZNGBSA-N
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