9-Hydroxyjasmesoside"
HIT107658667
sdf文件结构编辑类似物检索
HIT ID: HIT107658667
Cas No: 121979-17-7
分子式: C27H42O14
分子量: 590.619
常用名: 9-Hydroxyjasmesoside"
氢键受体数 (HBA): 12
氢键供体数 (HBD): 7
LogP: -2.382
IUPAC: methyl (2S,3E,4S)-4-(2-{[(1S,2R,3R,5R)-5-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylcyclopentyl]methoxy}-2-oxoethyl)-3-ethylidene-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
IUPAC: methyl (2S,3E,4S)-4-(2-{[(1S,2R,3R,5R)-5-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylcyclopentyl]methoxy}-2-oxoethyl)-3-ethylidene-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)[C@@H]1CC(=O)OC[C@@H]1[C@@H](C)[C@H](O)C[C@H]1C(CO)CO |t:4|
SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)[C@@H]1CC(=O)OC[C@@H]1[C@@H](C)[C@H](O)C[C@H]1C(CO)CO |t:4|
InChI key: ZVTBPVGTFNEYQP-IELQCKPUSA-N
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