Name: Compound 0521-0012
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT211254072
Cas No:-
常用名:Compound 0521-0012
IUPAC:(14R)-15-(2-{[(1S,3bR,9bS)-3a,5a-dihydroxy-9a-(methoxycarbonyl)-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-2-oxoethyl)-13-ethyl-14,18-dihydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-trien-15-ium
IUPAC:(14R)-15-(2-{[(1S,3bR,9bS)-3a,5a-dihydroxy-9a-(methoxycarbonyl)-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-2-oxoethyl)-13-ethyl-14,18-dihydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-trien-15-ium
InChI key:VTRDANCBYRZCRZ-ZZRNEGNXSA-N

分子式:C46H61N2O10
分子量:801.997
氢键供体数 (HBD):4
氢键受体数 (HBA):13
LogP:2.5708
SMILES:[H][C@@]12CCC3(O)CC(CCC3(C(=O)OC)[C@@]1([H])CCC1(C)[C@@H](CCC21O)C1=CC(=O)OC1)OC(=O)C[N+]12C3CC45C(O)C3C(CC1C4N(C)c1ccccc51)C(CC)[C@H]2O |t:30,TLB:40:42:58.55:45.44,38:37:58.55:45.44,55:43:36:39.46.38,41:40:36.46.45:38,THB:40:42:36:39.46.38,43:42:36.46.45:38|
SMILES:[H][C@@]12CCC3(O)CC(CCC3(C(=O)OC)[C@@]1([H])CCC1(C)[C@@H](CCC21O)C1=CC(=O)OC1)OC(=O)C[N+]12C3CC45C(O)C3C(CC1C4N(C)c1ccccc51)C(CC)[C@H]2O |t:30,TLB:40:42:58.55:45.44,38:37:58.55:45.44,55:43:36:39.46.38,41:40:36.46.45:38,THB:40:42:36:39.46.38,43:42:36.46.45:38|

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