(1S,2S,5R,7S,10S,11S,15S)-5-hydroxy-2,15-dimethyl(4,4,6,6-2H4)tetracyclo[8.7.0.02,7.011,15]heptadecane-14,17-dione

• ChemBase编号: 175985
• 分子式: C19H28O3
• 平均质量: 304.42382
• 单一同位素质量: 304.20384476
• SMILES: C1[C@H](C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1=O)(C(=O)CC2)C)C)O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CCC2=O)C)C
• InChI: InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13-,14-,17+,18-,19-/m0/s1
• InChIKey: IUNYGQONJQTULL-UFTZPVOZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5R,7S,10S,11S,15S)-5-hydroxy-2,15-dimethyl(4,4,6,6-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-14,17-dione
• IUPAC传统名: (1S,2S,5R,7S,10S,11S,15S)-5-hydroxy-2,15-dimethyl(4,4,6,6-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-14,17-dione
• 别名: Ba 2683-d4; NSC 56412-d4; 11-Oxo Androsterone-d4; (3α,5α)-3-Hydroxyandrostane-11,17-dione-d4; 11-Oxoandrosterone-d4; 5α-Hydroxy-5α-androstan-11,17-dione-d4; 5α-Androstan-3α-ol-11,17-dione-d4; 5α-Androstane-3α-ol-11,17-dione-d4

登记号

• PubChem SID: 164231895
• PubChem CID: 71751362

理论计算性质

• Acid pKa: 18.08609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.844034
• LogD (pH = 7.4): 2.844034
• Log P: 2.844034
• 摩尔折射率: 84.4762 cm^3
• 极化性: 33.575413 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - O847112

A labelled metabolite of Androsterone (A637535).

参考文献

• Goldzieher, J., et al.: J. Clin. Endocrinol. Metab., 29, 171 (1969)
• Parr, M., et al.: Steroids, 72, 545 (1969)
• Lippi, G., et al.: Clin. Biochem., 42, 904 (1969)