1-[(1S,2S,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one

• ChemBase编号: 176898
• 分子式: C21H34O2
• 平均质量: 318.49346
• 单一同位素质量: 318.25588033
• SMILES: C1[C@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)C(=O)C)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]2C(=O)C)C)C
• InChI: InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1
• InChIKey: AURFZBICLPNKBZ-YZRLXODZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2S,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethan-1-one
• IUPAC传统名: pregnanolone
• 别名: (3α,5β)-3-Hydroxy-pregnan-20-one; 3-Deoxo-3α-hydroxy-5β-dihydroprogesterone; 3α,5β-Pregnanolone; 3α,5β-Tetrahydroprogesterone; 3α-Hydroxy-20-oxo-5β-pregnane; 3α-Hydroxy-5β-tetrahydroprogesterone; NSC 82867; 5β-Pregnan-3α-ol-20-one

登记号

• CAS号: 128-20-1
• PubChem SID: 164232808
• PubChem CID: 31402

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 18.296396
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.986938
• LogD (pH = 7.4): 3.986938
• Log P: 3.986938
• 摩尔折射率: 92.9067 cm^3
• 极化性: 37.18642 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1

分子性质

理化性质

• 熔点: 149-151°C

详细说明

Toronto Research Chemicals - P711300

A hyponotic-anaesthetic agent.

参考文献

• Gyermek, et al.: J. Med. Chem., 11, 117 (1968)