4-{2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxo(1,16,16,17-2H4)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid

• ChemBase编号: 173788
• 分子式: C26H36O8
• 平均质量: 476.55924
• 单一同位素质量: 476.24101811
• SMILES: C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](C[C@@H]2C)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(=O)COC(=O)CCC(=O)O)O)C)C
• Canonical SMILES: OC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C26H36O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h11,14,16-17,19,23,28,33H,4-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23?,24-,25-,26-/m0/s1
• InChIKey: VHQHMYZONZIQMP-LZPGGOINSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxo(1,16,16,17-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid
• IUPAC传统名: 4-{2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxo(1,16,16,17-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid
• 别名: 17-Hydroxy-6α-methylcorticosterone-d4 21-(H Succinate); 6α-Methyl Hydrocortisone 21-Hemisuccinate-d4 (major)

登记号

• PubChem SID: 164229698
• PubChem CID: 71750378

理论计算性质

• Acid pKa: 3.6580515
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.011151952
• LogD (pH = 7.4): -1.4937186
• Log P: 1.8281736
• 摩尔折射率: 121.9934 cm^3
• 极化性: 48.22608 Å^3
• 极化表面积: 138.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M312527

A labelled impurity of Methylhydrocortisone.

参考文献

• Wang, C., et al.: Steroids, 66, 811 (2001)