disodium (1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.0?,?.0??,??]heptadeca-3,6-dien-5-one

• ChemBase编号: 104888
• 分子式: C22H28FNa2O8P
• 平均质量: 516.4046242
• 单一同位素质量: 516.13012127
• SMILES: [Na+].[Na+].[O-]P(=O)([O-])OCC(=O)[C@]1(O)[C@]2(C[C@H](O)[C@]3(F)[C@@]4(C(=CC(=O)C=C4)CC[C@H]3[C@@H]2C[C@H]1C)C)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@]2(O)C(=O)COP(=O)([O-])[O-])C)C)C.[Na+].[Na+]
• InChI: InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1
• InChIKey: PLCQGRYPOISRTQ-FCJDYXGNSA-L

名称和登记号

名称

• IUPAC标准名: disodium (1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.0?,?.0??,??]heptadeca-3,6-dien-5-one; disodium (1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC传统名: disodium (1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.0?,?.0??,??]heptadeca-3,6-dien-5-one; disodium (1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• 别名: DEXAMETHASONE 21-PHOSPHATE DISODIUM SALT; Dexamethasone 21-phosphate disodium salt; disodium (1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

登记号

• CAS号: 2392-39-4
• EC号: 219-243-0
• MDL号: MFCD00079105
• Beilstein号: 6473066
• PubChem SID: 162093071; 24893369
• PubChem CID: 16961

理论计算性质

• Acid pKa: 1.175686
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8912381
• LogD (pH = 7.4): -2.0118082
• Log P: 1.5580037
• 摩尔折射率: 111.1224 cm^3
• 极化性: 43.829224 Å^3
• 极化表面积: 147.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Do you have solubility information on this product that you would like to share?; H2O: soluble50 mg/mL, clear, faintly yellow
• 外观: white to off-white
• 熔点: 233°C (decomposes)
• 疏水性(logP): 1.074

安全信息

• 保存条件: 2-8°C
• RTECS编号: TU4056000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 63-22-40
• 安全公开号: 36/37/39
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H351-H361
• GHS警示性声明: P281
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (HPLC); ≥98%; 95%
• 成盐信息: 2 Na+
• 杂质: ≤1% ethanol; ≤12% water; ≤6% ethanol
• Empirical Formula (Hill Notation): C22H28FNa2O8P
• 分类: Derivatives & analogs of Natural Compounds

详细说明

MP Biomedicals - 02157565

Disodium Salt

Sigma Aldrich - D1159

Application
Do you have application information on this product that you would like to share?
Biochem/physiol Actions
An anti-inflammatory glucocorticoid, a pro-drug that is converted to dexamethasone in vivo; stimulates glutamine uptake in the cerebral cortex