(1R,2S,10S,11S,15S,17R)-1-fluoro-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,13-trien-17-yl acetate

• ChemBase编号: 191716
• 分子式: C23H27FO5
• 平均质量: 402.4558832
• 单一同位素质量: 402.18425218
• SMILES: [C@]12(C(=CC[C@H]1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)([C@@H](C2)OC(=O)C)F)C(=O)CO)C
• Canonical SMILES: OCC(=O)C1=CC[C@@H]2[C@]1(C)C[C@@H](OC(=O)C)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
• InChI: InChI=1S/C23H27FO5/c1-13(26)29-20-11-21(2)16(6-7-18(21)19(28)12-25)17-5-4-14-10-15(27)8-9-22(14,3)23(17,20)24/h7-10,16-17,20,25H,4-6,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
• InChIKey: RCSVCMFFZQVIMI-RFZYENFJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,10S,11S,15S,17R)-1-fluoro-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-17-yl acetate
• IUPAC传统名: (1R,2S,10S,11S,15S,17R)-1-fluoro-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-17-yl acetate

登记号

• PubChem SID: 164247626
• PubChem CID: 16397716

理论计算性质

• Acid pKa: 13.883426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.355535
• LogD (pH = 7.4): 2.355535
• Log P: 2.355535
• 摩尔折射率: 106.6487 cm^3
• 极化性: 40.73079 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds