Ginsenoside Ra1
HIT212665055
sdf文件结构编辑类似物检索
HIT ID: HIT212665055
Cas No: 83459-41-0
分子式: C58H98O26
分子量: 1211.396
常用名: Ginsenoside Ra1
氢键受体数 (HBA): 26
氢键供体数 (HBD): 16
LogP: -2.0615706
IUPAC: (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-1-[(2S)-2-{[(2S,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-yl]-11-hydroxy-3a,3b,6,6,9a-pentamethyl-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)-1-[(2S)-2-{[(2S,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-yl]-11-hydroxy-3a,3b,6,6,9a-pentamethyl-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: [#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]([#6])([#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8]-[#6@@H]-2-[#8]-[#6]-[#6@H](-[#8]-[#6@@H]-3-[#8]-[#6]-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-3-[#8])-[#6@H](-[#8])-[#6@H]-2-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8])[#6@H]-1-[#6]-[#6][C@]2([#6])[#6@@H]-1-[#6@H](-[#8])-[#6]-[#6@@H]1[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])[#6@@H]3-[#6]-[#6][C@@]21[#6]
SMILES: [#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]([#6])([#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8]-[#6@@H]-2-[#8]-[#6]-[#6@H](-[#8]-[#6@@H]-3-[#8]-[#6]-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-3-[#8])-[#6@H](-[#8])-[#6@H]-2-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8])[#6@H]-1-[#6]-[#6][C@]2([#6])[#6@@H]-1-[#6@H](-[#8])-[#6]-[#6@@H]1[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])[#6@@H]3-[#6]-[#6][C@@]21[#6]
InChI key: KVMXBSSOCCPAOR-WWJNHZDPSA-N
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