1-[(1S,2S,11S,14S,15S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-hydroxyethan-1-one

• ChemBase编号: 129793
• 分子式: C21H34O4
• 平均质量: 350.49226
• 单一同位素质量: 350.24570957
• SMILES: OCC(=O)[C@H]1CC[C@H]2C3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@]12C
• Canonical SMILES: OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC(O)[C@H]1C2CCC2[C@]1(C)CCC(C2)O
• InChI: InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12?,13?,14?,15-,16+,17?,19+,20-,21-/m0/s1
• InChIKey: RHQQHZQUAMFINJ-WAWWIEPNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2S,11S,14S,15S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-hydroxyethan-1-one
• IUPAC传统名: 1-[(1S,2S,11S,14S,15S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-hydroxyethanone
• 别名: 3α,5α-Tetrahydrocorticosterone; 5β-Pregnane-3α,11β,21-triol-20-one; Tetrahydrocorticosterone

登记号

• CAS号: 68-42-8
• PubChem SID: 162224081
• PubChem CID: 22833513; 65553
• Chemspider ID: 17215927
• 维基百科标题: Tetrahydrocorticosterone

理论计算性质

• Acid pKa: 13.864725
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8609248
• LogD (pH = 7.4): 1.860925
• Log P: 1.8609251
• 摩尔折射率: 96.2014 cm^3
• 极化性: 38.4313 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true