Withaphysalin R
HIT217583811
sdf文件结构编辑类似物检索
HIT ID: HIT217583811
Cas No: 949172-12-7
分子式: C29H40O7
分子量: 500.632
常用名: Withaphysalin R
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (1S,2S,5S,6R,8S,9R,12S,13R,18R,19R)-6-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-18,19-dihydroxy-8-methoxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-15-en-14-one
IUPAC: (1S,2S,5S,6R,8S,9R,12S,13R,18R,19R)-6-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-18,19-dihydroxy-8-methoxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-15-en-14-one
SMILES: [H][C@@]12CC[C@]3([H])[C@@](C)(O[C@H](OC)[C@]13CC[C@@]1([H])[C@@]2([H])C[C@@H](O)[C@@]2(O)CC=CC(=O)[C@]12C)[C@@]1([H])CC(C)=C(C)C(=O)O1
SMILES: [H][C@@]12CC[C@]3([H])[C@@](C)(O[C@H](OC)[C@]13CC[C@@]1([H])[C@@]2([H])C[C@@H](O)[C@@]2(O)CC=CC(=O)[C@]12C)[C@@]1([H])CC(C)=C(C)C(=O)O1
InChI key: MTEZZEZYSSQMGV-CFOUUKSXSA-N
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