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

• ChemBase编号: 119646
• 分子式: C26H36O6
• 平均质量: 444.56044
• 单一同位素质量: 444.25118887
• SMILES: [C@]12([C@@](C(=O)COC(=O)C(C)(C)C)(CCC1[C@H]1C([C@@]3(C(=CC(=O)C=C3)CC1)C)C(C2)O)O)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1C2C(O)C[C@]2(C1CC[C@]2(O)C(=O)COC(=O)C(C)(C)C)C)C
• InChI: InChI=1S/C26H36O6/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h8,10,12,17-19,21,28,31H,6-7,9,11,13-14H2,1-5H3/t17-,18?,19?,21?,24-,25-,26-/m0/s1
• InChIKey: PHEOVVDXTQVHAZ-KGFHDJAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,10S,14R,15S)-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 2,2-dimethylpropanoate
• IUPAC传统名: 2-[(2R,10S,14R,15S)-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 2,2-dimethylpropanoate
• 别名: 2-((8S,10R,13S,17R)-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 pivalate

登记号

• PubChem SID: 162107875
• PubChem CID: 16394628

理论计算性质

• Acid pKa: 12.610195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5136516
• LogD (pH = 7.4): 3.513649
• Log P: 3.5136518
• 摩尔折射率: 121.3472 cm^3
• 极化性: 47.390816 Å^3
• 极化表面积: 100.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true