6-O-acetyl shanzhiside methyl ester
HIT219228806
sdf文件结构编辑类似物检索
HIT ID: HIT219228806
Cas No: 110186-13-5
分子式: C19H28O12
分子量: 448.421
常用名: 6-O-acetyl shanzhiside methyl ester
常用名: 6-O-acetyl shanzhiside methyl ester
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: methyl (1S,4aS,5R,7S,7aS)-5-(acetyloxy)-7-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
IUPAC: methyl (1S,4aS,5R,7S,7aS)-5-(acetyloxy)-7-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
SMILES: [H][C@]12[C@@H](C[C@](C)(O)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)OC)OC(C)=O
SMILES: [H][C@]12[C@@H](C[C@](C)(O)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)OC)OC(C)=O
InChI key: GKXRBKPTVBNOEE-NGQYDJQZSA-N
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