(1S,2S,5R,7S,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol

• ChemBase编号: 137247
• 分子式: C21H36O2
• 平均质量: 320.50934
• 单一同位素质量: 320.27153039
• SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC[C@@H]2[C@@]1(CC[C@H](C2)O)C)C)O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](O)C)C)C
• InChI: InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
• InChIKey: YWYQTGBBEZQBGO-CGVINKDUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5R,7S,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• IUPAC传统名: (1S,2S,5R,7S,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• 别名: 3α,20α-二羟基-5α-孕烷; 別孕二醇; 5α-孕烷-3α,20α-二醇; 3α,20α-Dihydroxy-5α-pregnane; Allopregnane-3α,20α-diol; 5α-Pregnane-3α,20α-diol; (3α,5α,20S)-Pregnane-3,20-diol; Allopregnanediol; 5α-Pregnane-3α,20α-diol

登记号

• CAS号: 566-58-5
• MDL号: MFCD00003679
• PubChem SID: 162231512
• PubChem CID: 164674

理论计算性质

• Acid pKa: 18.296396
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.779437
• LogD (pH = 7.4): 3.779437
• Log P: 3.779437
• 摩尔折射率: 93.9348 cm^3
• 极化性: 37.734753 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethanol. Methanol
• 外观: White Solid
• 熔点: 231-234°C

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C21H36O2

详细说明

Toronto Research Chemicals - P705125

Progesterone metabolite.

参考文献

• Beall, et al.: Biochem. J., 31, 35 (1937)
• Okuda, A., et al.: J. Biol. Chem., 259, 7519 (1937)
• Russell, D., et al.: Biochemistry, 31, 4737 (1937)
• Kondo, K., et al.: Eur. J. Biochem., 219, 357 (1937)
• Westerbacka, J., et al.: J. Clin. Endocrinol. Metab.,