Doxercalciferol-D3
HIT212667139
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HIT ID: HIT212667139
Cas No: 2070009-32-2
分子式: C28H44O2
分子量: 415.676
常用名: Doxercalciferol-D3
氢键受体数 (HBA): 2
氢键供体数 (HBD): 2
LogP: 5.746953
IUPAC: (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene](1-2H)ethylidene}-4-(2H2)methylidenecyclohexane-1,3-diol
IUPAC: (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene](1-2H)ethylidene}-4-(2H2)methylidenecyclohexane-1,3-diol
SMILES: [H][C@@]12[#6]-[#6]-[#6@H](-[#6@H](-[#6])\[#6]=[#6]\[#6@H](-[#6])-[#6](-[#6])-[#6])[C@@]1([#6])[#6]-[#6]-[#6]\[#6]2=[#6]/[#6](/[2H])=[#6]1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])/[#6]/1=[#6](/[2H])[2H]
SMILES: [H][C@@]12[#6]-[#6]-[#6@H](-[#6@H](-[#6])\[#6]=[#6]\[#6@H](-[#6])-[#6](-[#6])-[#6])[C@@]1([#6])[#6]-[#6]-[#6]\[#6]2=[#6]/[#6](/[2H])=[#6]1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])/[#6]/1=[#6](/[2H])[2H]
InChI key: HKXBNHCUPKIYDM-ZKEOFIQWSA-N
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