disodium (1R,2S,10S,14R,15S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase编号: 119641
• 分子式: C22H28FNa2O8P
• 平均质量: 516.4046242
• 单一同位素质量: 516.13012127
• SMILES: [C@@]12(C([C@H]3[C@@]([C@@]4(C(=CC(=O)C=C4)CC3)C)(C(C2)O)F)CC([C@@]1(C(=O)COP(=O)([O-])[O-])O)C)C.[Na+].[Na+]
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)C(O)C[C@]2(C1CC([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-;;/m0../s1
• InChIKey: PLCQGRYPOISRTQ-OKWKXAJWSA-L

名称和登记号

名称

• IUPAC标准名: disodium (1R,2S,10S,14R,15S)-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,14R,15S)-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: sodium 2-((8S,9R,10S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl phosphate

登记号

• PubChem SID: 162108120
• PubChem CID: 16394622

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

产品相关信息

• 成盐信息: 2 Na+