(1'S,2R,2'R,7'S,10'R,11'S,15'S)-7'-hydroxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-5,5'-dione

• ChemBase编号: 171352
• 分子式: C22H32O4
• 平均质量: 360.48708
• 单一同位素质量: 360.2300595
• SMILES: C1C(=O)C[C@@]2([C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@]1(CC2)OC(=O)CC1)C)C)O
• Canonical SMILES: O=C1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C)C
• InChI: InChI=1S/C22H32O4/c1-19-8-3-14(23)13-21(19,25)10-4-15-16(19)5-9-20(2)17(15)6-11-22(20)12-7-18(24)26-22/h15-17,25H,3-13H2,1-2H3/t15-,16+,17+,19-,20+,21+,22-/m1/s1
• InChIKey: RFUZULMUMPSYEW-FAJMYIPBSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2R,2'R,7'S,10'R,11'S,15'S)-7'-hydroxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-5,5'-dione
• IUPAC传统名: (1'S,2R,2'R,7'S,10'R,11'S,15'S)-7'-hydroxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-5,5'-dione
• 别名: (17α)-5β,17β-Dihydroxy-3-oxo-pregnane-21-carboxylic Acid γ-Lactone; Drospirenone 5-β-Hydroxy Impurity; 5β-Hydroxy-tetrahydro Canrenone

登记号

• PubChem SID: 164227262
• PubChem CID: 71749364

理论计算性质

• Acid pKa: 14.166818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9997623
• LogD (pH = 7.4): 2.9997623
• Log P: 2.9997623
• 摩尔折射率: 96.9136 cm^3
• 极化性: 39.073215 Å^3
• 极化表面积: 63.6 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 - H957120

An impurity of Canrenone (C175610) and Drospirenone (D689500).