(10'S,11'S,14'S,15'S)-14',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-1'(17'),2'(7')-dien-14'-ol

• ChemBase编号: 170818
• 分子式: C21H30O3
• 平均质量: 330.4611
• 单一同位素质量: 330.21949482
• SMILES: C1C2(CC3=C(C1)C1=CC[C@]4([C@H]([C@@H]1CC3)CC[C@@]4(O)C)C)OCCO2
• Canonical SMILES: C[C@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=C1CCC1(C2)OCCO1
• InChI: InChI=1S/C21H30O3/c1-19-8-5-16-15-6-10-21(23-11-12-24-21)13-14(15)3-4-17(16)18(19)7-9-20(19,2)22/h5,17-18,22H,3-4,6-13H2,1-2H3/t17-,18+,19+,20+/m1/s1
• InChIKey: JXXKWVNFMJJQTP-FYQPLNBISA-N

名称和登记号

名称

• IUPAC标准名: (10'S,11'S,14'S,15'S)-14',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(17'),2'(7')-dien-14'-ol
• IUPAC传统名: (10'S,11'S,14'S,15'S)-14',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(17'),2'(7')-dien-14'-ol
• 别名: 17β-Hydroxy-17-methyl-estra-5(10),9(11)-dien-3-one Cyclic 1,2-Ethanediyl Acetal; (17β)-17-Hydroxy-17-methyl-estra-5(10),9(11)-dien-3-one Cyclic 1,2-Ethanediyl Acetal

登记号

• CAS号: 54690-62-9
• PubChem SID: 164226728
• PubChem CID: 68022385

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7971103
• LogD (pH = 7.4): 2.7971108
• Log P: 2.7971108
• 摩尔折射率: 95.4492 cm^3
• 极化性: 37.282703 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - H946995

Interemediate in the synthesis of the anabolic steroid Metribolone (M338820).