2-[(1S,2S,4R,8S,9S,11S,12S,13R)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl acetate

• ChemBase编号: 208332
• 分子式: C26H33FO7
• 平均质量: 476.5344232
• 单一同位素质量: 476.22103162
• SMILES: [C@@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC(=O)C=C5)C(C4)F)C)[C@H](C3)O)C[C@H]1OC(O2)(C)C)C)C(=O)COC(=O)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CC(C1=CC(=O)C=C[C@]21C)F)(C)C
• InChI: InChI=1S/C26H33FO7/c1-13(28)32-12-20(31)26-21(33-23(2,3)34-26)10-16-15-9-18(27)17-8-14(29)6-7-24(17,4)22(15)19(30)11-25(16,26)5/h6-8,15-16,18-19,21-22,30H,9-12H2,1-5H3/t15-,16-,18?,19-,21+,22+,24-,25-,26+/m0/s1
• InChIKey: WEGNFRKBIKYVLC-DFSWWFTHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4R,8S,9S,11S,12S,13R)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-dien-8-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(1S,2S,4R,8S,9S,11S,12S,13R)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-dien-8-yl]-2-oxoethyl acetate

登记号

• PubChem SID: 164264242
• PubChem CID: 16402199

理论计算性质

• Acid pKa: 14.626676
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0019171
• LogD (pH = 7.4): 2.0019171
• Log P: 2.0019171
• 摩尔折射率: 121.0367 cm^3
• 极化性: 47.220596 Å^3
• 极化表面积: 99.13 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