(1S,10S,11S,14S,15S)-3-hydroxy-6,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl pentanoate

• ChemBase编号: 173689
• 分子式: C24H34O3
• 平均质量: 370.52496
• 单一同位素质量: 370.25079495
• SMILES: c1(ccc(c2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OC(=O)CCCC)C)C)O
• Canonical SMILES: CCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1c(O)ccc2C
• InChI: InChI=1S/C24H34O3/c1-4-5-6-22(26)27-21-12-10-19-17-9-8-16-15(2)7-11-20(25)23(16)18(17)13-14-24(19,21)3/h7,11,17-19,21,25H,4-6,8-10,12-14H2,1-3H3/t17-,18+,19+,21+,24+/m1/s1
• InChIKey: BDDPIJXOBWEKKS-AZOREUJESA-N

名称和登记号

名称

• IUPAC标准名: (1S,10S,11S,14S,15S)-3-hydroxy-6,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl pentanoate
• IUPAC传统名: (1S,10S,11S,14S,15S)-3-hydroxy-6,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl pentanoate
• 别名: (17β)-4-Methylestra-1,3,5(10)-triene-1,17-diol 17-Pentanoate; 4-Methylestra-1,3,5(10)-triene-1,17β-diol 17-Valerate

登记号

• PubChem SID: 164229599
• PubChem CID: 71750337

理论计算性质

• Acid pKa: 10.871286
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.2897196
• LogD (pH = 7.4): 6.2895756
• Log P: 6.2897215
• 摩尔折射率: 107.9263 cm^3
• 极化性: 42.427372 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M304685

A 4-Methylestra-1,3,5(10)-triene derivative used in the identification of Inhoffen’s phenolic steroids. It is a non-estrogenic estradiol derivative having a high antioxidant effect.

参考文献

• Longwell, B., et al.: J. Biol. Chem., 133, 219 (1940)