Name: Entandrophragmin
Rating: 5 (10 reviews)

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类似物检索

HIT ID:HIT213333981
Cas No:
常用名:Entandrophragmin
IUPAC:(1R,2R,5S,6S,7S,8R,9S,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1^{2,5}.0^{1,9}.0^{3,7}.0^{9,13}.0^{13,18}]docosan-6-yl 2,3-dimethyloxirane-2-carboxylate
IUPAC:(1R,2R,5S,6S,7S,8R,9S,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1^{2,5}.0^{1,9}.0^{3,7}.0^{9,13}.0^{13,18}]docosan-6-yl 2,3-dimethyloxirane-2-carboxylate
InChI key:BUVRFGBECZFCRL-WGWSHURNSA-N

分子式:C43H56O17
分子量:844.904
氢键供体数 (HBD):2
氢键受体数 (HBA):16
LogP:4.69
SMILES:CCC(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@H](OC(=O)C[C@]22OC3(C)O[C@]11[C@]4(C)[C@@H](CC(=O)OC)[C@]5(C)CC4(O)[C@](O)([C@H]5OC(=O)C4(C)OC4C)[C@@H](OC(=O)C(C)C)[C@]21O3)c1ccoc1
SMILES:CCC(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@H](OC(=O)C[C@]22OC3(C)O[C@]11[C@]4(C)[C@@H](CC(=O)OC)[C@]5(C)CC4(O)[C@](O)([C@H]5OC(=O)C4(C)OC4C)[C@@H](OC(=O)C(C)C)[C@]21O3)c1ccoc1

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