Brandioside
HIT212665311
sdf文件结构编辑类似物检索
HIT ID: HIT212665311
Cas No: 133393-81-4
分子式: C37H48O20
分子量: 812.771
常用名: Brandioside
氢键受体数 (HBA): 18
氢键供体数 (HBD): 10
LogP: 0.5366251
IUPAC: (2R,3R,4S,5R,6R)-5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
IUPAC: (2R,3R,4S,5R,6R)-5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChI key: RIHCCESRYIALPG-UNPFFHDASA-N
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TargetMol
SC
11301-3天 购物车
Mcule
SC
37164-5周 购物车
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