(1S,2S,7S,10R,11S,14S,15R)-15-{2-[(3,5-difluorophenyl)methoxy]ethyl}-14-hydroxy-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

• ChemBase编号: 5355
• 分子式: C27H36F2O3
• 平均质量: 446.5697464
• 单一同位素质量: 446.26325145
• SMILES: c1c(F)cc(F)cc1COCC[C@]12CC[C@@H]3[C@@]4(C)CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CC[C@@H]2O
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)CCOCc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1
• InChIKey: AJODXHGZHBERGJ-JLYQOUBASA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,7S,10R,11S,14S,15R)-15-{2-[(3,5-difluorophenyl)methoxy]ethyl}-14-hydroxy-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one
• IUPAC传统名: (1S,2S,7S,10R,11S,14S,15R)-15-{2-[(3,5-difluorophenyl)methoxy]ethyl}-14-hydroxy-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one
• 别名: (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE

登记号

• PubChem SID: 160968784; 99444188
• PubChem CID: 16750073

理论计算性质

JChem

• Acid pKa: 14.690241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.072151
• LogD (pH = 7.4): 5.072151
• Log P: 5.072151
• 摩尔折射率: 119.9294 cm^3
• 极化性: 46.803417 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.39
• LOG S: -5.46
• 溶解度: 1.55e-03 g/l

详细说明

DrugBank - DB07717

Drug information: experimental