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

• ChemBase编号: 208964
• 分子式: C26H35FO6
• 平均质量: 462.5509032
• 单一同位素质量: 462.24176706
• SMILES: [C@@]12([C@H]([C@H]3[C@@]([C@@]4(C(=CC(=O)C=C4)CC3)C)([C@H](C2)OC(=O)CCC)F)C[C@H]([C@@]1(C(=O)CO)O)C)C
• Canonical SMILES: CCCC(=O)O[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@@]1(F)[C@@]1(C)C=CC(=O)C=C1CC3)C[C@H]([C@]2(O)C(=O)CO)C
• InChI: InChI=1S/C26H35FO6/c1-5-6-22(31)33-21-13-24(4)19(11-15(2)26(24,32)20(30)14-28)18-8-7-16-12-17(29)9-10-23(16,3)25(18,21)27/h9-10,12,15,18-19,21,28,32H,5-8,11,13-14H2,1-4H3/t15-,18+,19+,21+,23+,24+,25+,26+/m1/s1
• InChIKey: PRPXCRUSCCGVNS-FEEFRVHUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264874
• PubChem CID: 16402522

理论计算性质

• Acid pKa: 12.450885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2677996
• LogD (pH = 7.4): 3.2677958
• Log P: 3.2677996
• 摩尔折射率: 120.8723 cm^3
• 极化性: 47.131256 Å^3
• 极化表面积: 100.9 Å^2
• 可自由旋转的化学键: 6
• 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