2-[(1R,2S,10S,11S,13R,14R,15S,17S)-14,17-bis(acetyloxy)-1-fluoro-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

• ChemBase编号: 208068
• 分子式: C28H35FO8
• 平均质量: 518.5711032
• 单一同位素质量: 518.2315963
• SMILES: [C@]12([C@]([C@@H](C[C@H]1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)([C@H](C2)OC(=O)C)F)C)(C(=O)COC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=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(OC(=O)C)C(=O)COC(=O)C)C
• InChI: InChI=1S/C28H35FO8/c1-15-11-22-21-8-7-19-12-20(33)9-10-25(19,5)27(21,29)24(36-17(3)31)13-26(22,6)28(15,37-18(4)32)23(34)14-35-16(2)30/h9-10,12,15,21-22,24H,7-8,11,13-14H2,1-6H3/t15-,21+,22+,24+,25+,26+,27+,28+/m1/s1
• InChIKey: VLPVMWBPYOMWEP-FVYJRJPESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263978
• PubChem CID: 16402066

理论计算性质

• Acid pKa: 15.564522
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.004946
• LogD (pH = 7.4): 3.004946
• Log P: 3.004946
• 摩尔折射率: 129.9474 cm^3
• 极化性: 51.178364 Å^3
• 极化表面积: 113.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds