12-Epinapelline
HIT212664542
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HIT ID: HIT212664542
Cas No: 110064-71-6
分子式: C22H33NO3
分子量: 359.51
常用名: 12-Epinapelline
氢键受体数 (HBA): 4
氢键供体数 (HBD): 3
LogP: 0.5308863
IUPAC: (1R,2R,4R,5R,7R,8R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1^{5,8}.0^{1,10}.0^{2,8}.0^{13,17}]nonadecane-4,7,16-triol
IUPAC: (1R,2R,4R,5R,7R,8R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1^{5,8}.0^{1,10}.0^{2,8}.0^{13,17}]nonadecane-4,7,16-triol
SMILES: CCN1C[C@]2(C)CC[C@H](O)[C@]34C1C(C[C@H]23)[C@@]12C[C@@H]([C@H](O)C[C@@H]41)C(=C)[C@H]2O |TLB:2:11:13.14:15.21,5:4:10:12.13,6:4:10:12.13,8:10:2.3.4:12.13,12:11:6.7.8:14,THB:1:2:10:12.13,1:2:6.7.8:14,15:12:2.3.4:10,21:10:2.3.4:12.13|
SMILES: CCN1C[C@]2(C)CC[C@H](O)[C@]34C1C(C[C@H]23)[C@@]12C[C@@H]([C@H](O)C[C@@H]41)C(=C)[C@H]2O |TLB:2:11:13.14:15.21,5:4:10:12.13,6:4:10:12.13,8:10:2.3.4:12.13,12:11:6.7.8:14,THB:1:2:10:12.13,1:2:6.7.8:14,15:12:2.3.4:10,21:10:2.3.4:12.13|
InChI key: AZAZKLKDEOMJBJ-ADQDXKHSSA-N
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