(1R,2S,10S,13R,14S,15S)-1-fluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase编号: 119638
• 分子式: C21H27FO6
• 平均质量: 394.4338832
• 单一同位素质量: 394.1791668
• SMILES: [C@]12([C@]([C@@H](CC1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)(C(C2)O)F)O)(C(=O)CO)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)[C@H](O)CC2[C@]1(C)CC(O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
• InChI: InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14?,15+,16?,18-,19-,20-,21-/m0/s1
• InChIKey: GFNANZIMVAIWHM-ZFAYPJMASA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,10S,13R,14S,15S)-1-fluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC传统名: (1R,2S,10S,13R,14S,15S)-1-fluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• 别名: (8S,9R,10S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one

登记号

• PubChem SID: 162107707
• PubChem CID: 16394619

理论计算性质

• Acid pKa: 11.751343
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.241693
• LogD (pH = 7.4): 0.24167393
• Log P: 0.24169324
• 摩尔折射率: 99.3828 cm^3
• 极化性: 38.45974 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true