Thapsigargicin
HIT217583845
sdf文件结构编辑类似物检索
HIT ID: HIT217583845
Cas No: 67526-94-7
分子式: C32H46O12
分子量: 622.708
常用名: Thapsigargicin
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl hexanoate
IUPAC: (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl hexanoate
SMILES: [H][C@@]12OC(=O)[C@@](C)(O)[C@@]1(O)[C@H](C[C@](C)(OC(C)=O)[C@@]1([H])[C@H](OC(=O)CCCCC)[C@@H](OC(=O)C(\C)=C/C)C(C)=C21)OC(=O)CCC
SMILES: [H][C@@]12OC(=O)[C@@](C)(O)[C@@]1(O)[C@H](C[C@](C)(OC(C)=O)[C@@]1([H])[C@H](OC(=O)CCCCC)[C@@H](OC(=O)C(\C)=C/C)C(C)=C21)OC(=O)CCC
InChI key: LXWLOFYIORKNSA-FFOGNQQCSA-N
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