(2S)-2-[(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-hydroxyacetic acid

• ChemBase编号: 169107
• 分子式: C22H29FO5
• 平均质量: 392.4610632
• 单一同位素质量: 392.19990225
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1C[C@H]([C@@H]2[C@H](O)C(=O)O)C)C)O)F)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@@H]2[C@@H](C(=O)O)O)C)C)C
• InChI: InChI=1S/C22H29FO5/c1-11-8-15-14-5-4-12-9-13(24)6-7-21(12,3)22(14,23)16(25)10-20(15,2)17(11)18(26)19(27)28/h6-7,9,11,14-18,25-26H,4-5,8,10H2,1-3H3,(H,27,28)/t11-,14+,15+,16+,17-,18+,20+,21+,22+/m1/s1
• InChIKey: ZYKVIEIIBMZQOC-MCYIGWNCSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-hydroxyacetic acid
• IUPAC传统名: (S)-[(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl](hydroxy)acetic acid
• 别名: (11β,16α,20S)-9-Fluoro-11,20-dihydroxy-16-methyl-3-oxopregna-1,4-dien-21-oic Acid

登记号

• CAS号: 50764-02-8
• PubChem SID: 162263239
• PubChem CID: 71316816

理论计算性质

• Acid pKa: 4.3019066
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0113939
• LogD (pH = 7.4): -0.72745204
• Log P: 2.2341528
• 摩尔折射率: 101.9069 cm^3
• 极化性: 39.44512 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F591100

Desoxymetasone (D296970) impurity (S-isomer). Also a Pregnanoic acid and Pregnane acid derivative.