Extensumside E
HIT212524820
sdf文件结构编辑类似物检索
HIT ID: HIT212524820
Cas No: 2079912-11-9
分子式: C65H104O29
分子量: 1349.518
常用名: Extensumside E
氢键受体数 (HBA): 28
氢键供体数 (HBD): 11
LogP: 0.658
IUPAC: (2R,3R,4S,6S)-6-{[(2R,3R,4S,6S)-6-{[(2R,3R,4R,5R,6R)-6-{[(1R,2R,7S,9aR,11aS)-1-acetyl-2-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl 3-methylbut-2-enoate
IUPAC: (2R,3R,4S,6S)-6-{[(2R,3R,4S,6S)-6-{[(2R,3R,4R,5R,6R)-6-{[(1R,2R,7S,9aR,11aS)-1-acetyl-2-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl 3-methylbut-2-enoate
SMILES: [#6]-[#8]-[#6@H]-1-[#6]-[#6@H](-[#8]-[#6@@H]-2-[#6@@H](-[#6])-[#8]-[#6@@H](-[#8]-[#6@H]-3-[#6]-[#6][C@]4([#6])[#6]-5-[#6]-[#6][C@@]6([#6])[#6](-[#6]-[#6@@H](-[#8]-[#6@@H]-7-[#8]-[#6@H](-[#6]-[#8]-[#6@@H]-8-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-8-[#8]-[#6@@H]-8-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-8-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-7-[#8])-[#6@@H]6-[#6](-[#6])=O)-[#6]-5-[#6]-[#6]=[#6]4-[#6]-3)-[#6@H](-[#8])-[#6@H]-2-[#8]-[#6])-[#8]-[#6@H](-[#6])-[#6@H]-1-[#8]-[#6@H]-1-[#6]-[#6@H](-[#8]-[#6])-[#6@H](-[#8]-[#6](=O)\[#6]=[#6](\[#6])-[#6])-[#6@@H](-[#6])-[#8]-1 |c:70|
SMILES: [#6]-[#8]-[#6@H]-1-[#6]-[#6@H](-[#8]-[#6@@H]-2-[#6@@H](-[#6])-[#8]-[#6@@H](-[#8]-[#6@H]-3-[#6]-[#6][C@]4([#6])[#6]-5-[#6]-[#6][C@@]6([#6])[#6](-[#6]-[#6@@H](-[#8]-[#6@@H]-7-[#8]-[#6@H](-[#6]-[#8]-[#6@@H]-8-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-8-[#8]-[#6@@H]-8-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-8-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-7-[#8])-[#6@@H]6-[#6](-[#6])=O)-[#6]-5-[#6]-[#6]=[#6]4-[#6]-3)-[#6@H](-[#8])-[#6@H]-2-[#8]-[#6])-[#8]-[#6@H](-[#6])-[#6@H]-1-[#8]-[#6@H]-1-[#6]-[#6@H](-[#8]-[#6])-[#6@H](-[#8]-[#6](=O)\[#6]=[#6](\[#6])-[#6])-[#6@@H](-[#6])-[#8]-1 |c:70|
InChI key: BAVURYORXSHVQG-PKRFARKFSA-N
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