2-[(1R,2S,10S,13R,14R,15S)-1-fluoro-14,17-dihydroxy-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: 119648
• 分子式: C24H31FO6
• 平均质量: 434.4977432
• 单一同位素质量: 434.21046693
• SMILES: [C@@]12(C([C@H]3[C@@]([C@@]4(C(=CC(=O)C=C4)CC3)C)(C(C2)O)F)C[C@H]([C@@]1(C(=O)COC(=O)C)O)C)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)CC(O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
• InChI: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18?,19?,21+,22+,23+,24+/m1/s1
• InChIKey: AKUJBENLRBOFTD-NELKDDNOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,10S,13R,14R,15S)-1-fluoro-14,17-dihydroxy-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,13R,14R,15S)-1-fluoro-14,17-dihydroxy-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
• 别名: 2-((8S,9R,10S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-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: 162107711
• PubChem CID: 16394630

理论计算性质

• Acid pKa: 12.440784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.122695
• LogD (pH = 7.4): 2.1226912
• Log P: 2.1226952
• 摩尔折射率: 111.6444 cm^3
• 极化性: 43.471127 Å^3
• 极化表面积: 100.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true