(1R,2S,5R,7S,15S)-1-fluoro-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-one

• ChemBase编号: 185232
• 分子式: C19H29FO3
• 平均质量: 324.4301632
• 单一同位素质量: 324.21007301
• SMILES: [C@@]12(C(C3[C@](CC2O)(C(=O)CC3)C)CC[C@@H]2[C@@]1(CC[C@H](C2)O)C)F
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1)CCC1[C@]2(F)C(O)C[C@]2(C1CCC2=O)C)C
• InChI: InChI=1S/C19H29FO3/c1-17-10-16(23)19(20)14(13(17)5-6-15(17)22)4-3-11-9-12(21)7-8-18(11,19)2/h11-14,16,21,23H,3-10H2,1-2H3/t11-,12+,13?,14?,16?,17-,18-,19-/m0/s1
• InChIKey: XLODFPCYPIRCNC-POCJYDLDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,5R,7S,15S)-1-fluoro-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-one
• IUPAC传统名: (1R,2S,5R,7S,15S)-1-fluoro-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-one

登记号

• PubChem SID: 164241142
• PubChem CID: 16396223

理论计算性质

• Acid pKa: 13.650812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5021267
• LogD (pH = 7.4): 2.5021265
• Log P: 2.5021267
• 摩尔折射率: 84.9294 cm^3
• 极化性: 33.843018 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds