(1R,2S,10S,14R,15S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl pentanoate

• ChemBase编号: 119643
• 分子式: C27H37FO6
• 平均质量: 476.5774832
• 单一同位素质量: 476.25741712
• SMILES: [C@]12([C@](C(CC1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)(C(C2)O)F)C)(C(=O)CO)OC(=O)CCCC)C
• Canonical SMILES: CCCCC(=O)O[C@@]1(C(C)CC2[C@]1(C)CC(O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CO
• InChI: InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16?,19-,20?,21?,24-,25-,26-,27-/m0/s1
• InChIKey: SNHRLVCMMWUAJD-ISLXVIIWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,10S,14R,15S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl pentanoate
• IUPAC传统名: (1R,2S,10S,14R,15S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl pentanoate
• 别名: (8S,9R,10S,13S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-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 pentanoate

登记号

• PubChem SID: 162107709
• PubChem CID: 16394625

理论计算性质

• Acid pKa: 13.403713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7123682
• LogD (pH = 7.4): 3.7123678
• Log P: 3.7123682
• 摩尔折射率: 125.4733 cm^3
• 极化性: 48.962906 Å^3
• 极化表面积: 100.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true