(1S,2R,10S,11S,14S,15S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 125298
• 分子式: C21H32O2
• 平均质量: 316.47758
• 单一同位素质量: 316.24023026
• SMILES: O=C1C=C2[C@]([C@H]3CC[C@@]4([C@H](CC[C@H]4[C@@H]3CC2)[C@H](O)C)C)(C)CC1
• Canonical SMILES: O=C1CC[C@]2(C(=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/C21H32O2/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/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16+,17-,18+,19+,20+,21-/m1/s1
• InChIKey: RWBRUCCWZPSBFC-SJOKZOANSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,14S,15S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: 20β-dihydroprogesterone
• 别名: 20α-Dihydroprogesterone

登记号

• PubChem SID: 162219648
• PubChem CID: 8956; 92747
• Chemspider ID: 83725
• 医学主题词(MeSH): 20-alpha-Dihydroprogesterone
• 维基百科标题: 20α-Dihydroprogesterone

理论计算性质

• Acid pKa: 19.003403
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9411035
• LogD (pH = 7.4): 3.9411037
• Log P: 3.9411037
• 摩尔折射率: 93.7334 cm^3
• 极化性: 36.94731 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true