21-deacetyldeflazacort
HIT212714145
sdf文件结构编辑类似物检索
HIT ID: HIT212714145
Cas No: 13649-57-5
分子式: C23H29NO5
分子量: 399.487
常用名: 21-deacetyldeflazacort
氢键受体数 (HBA): 5
氢键供体数 (HBD): 2
LogP: 1.3610597
IUPAC: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-16-one
IUPAC: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-16-one
SMILES: CC1=N[C@@]2([C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)O1)C(=O)CO |c:14,t:1,10|
SMILES: CC1=N[C@@]2([C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)O1)C(=O)CO |c:14,t:1,10|
InChI key: KENSGCYKTRNIST-RVUAFKSESA-N
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