2-[(1R,2S,10S,11S,13R,14R,15S,17S)-17-(acetyloxy)-1-fluoro-14-hydroperoxy-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: 210412
• 分子式: C26H33FO8
• 平均质量: 492.5338232
• 单一同位素质量: 492.21594624
• 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)OO)C
• Canonical SMILES: OO[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@H](OC(=O)C)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)COC(=O)C
• InChI: InChI=1S/C26H33FO8/c1-14-10-20-19-7-6-17-11-18(30)8-9-23(17,4)25(19,27)22(34-16(3)29)12-24(20,5)26(14,35-32)21(31)13-33-15(2)28/h8-9,11,14,19-20,22,32H,6-7,10,12-13H2,1-5H3/t14-,19+,20+,22+,23+,24+,25+,26+/m1/s1
• InChIKey: OUZLVNAZQRKHBA-YIEQOVFOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,10S,11S,13R,14R,15S,17S)-17-(acetyloxy)-1-fluoro-14-hydroperoxy-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)-17-(acetyloxy)-1-fluoro-14-hydroperoxy-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: 164266322
• PubChem CID: 13887949

理论计算性质

• Acid pKa: 11.678426
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0131557
• LogD (pH = 7.4): 3.013133
• Log P: 3.013156
• 摩尔折射率: 122.1461 cm^3
• 极化性: 48.064087 Å^3
• 极化表面积: 116.2 Å^2
• 可自由旋转的化学键: 7
• 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