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

• ChemBase编号: 119647
• 分子式: C25H31FO8
• 平均质量: 478.5072432
• 单一同位素质量: 478.20029617
• SMILES: [C@]12([C@]([C@@H](CC1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)(C(C2)O)F)OC(=O)C)(C(=O)COC(=O)C)O)C
• Canonical SMILES: CC(=O)O[C@@H]1CC2[C@]([C@@]1(O)C(=O)COC(=O)C)(C)CC([C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)O
• InChI: InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18?,19?,21+,22-,23-,24-,25+/m0/s1
• InChIKey: XGMPVBXKDAHORN-OEYUOIPVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,10S,13R,14S,15S)-13-(acetyloxy)-1-fluoro-14,17-dihydroxy-2,15-dimethyl-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,13R,14S,15S)-13-(acetyloxy)-1-fluoro-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
• 别名: 2-((8S,9R,10S,13S,16R,17S)-16-acetoxy-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate

登记号

• PubChem SID: 162107993
• PubChem CID: 16394629

理论计算性质

• Acid pKa: 11.726075
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1239438
• LogD (pH = 7.4): 1.1239235
• Log P: 1.123944
• 摩尔折射率: 117.6858 cm^3
• 极化性: 46.171276 Å^3
• 极化表面积: 127.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true