(1S,2R,10R,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-4-methylidene-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl acetate

• ChemBase编号: 173618
• 分子式: C25H32O4
• 平均质量: 396.51918
• 单一同位素质量: 396.2300595
• SMILES: [C@@]12(C(=CC(=O)C(=C)C2)C(=C[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C(=O)C)OC(=O)C)C)C)C
• Canonical SMILES: CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C(C2=CC(=O)C(=C)C[C@]12C)C)C(=O)C
• InChI: InChI=1S/C25H32O4/c1-14-11-18-19(23(5)13-15(2)22(28)12-21(14)23)7-9-24(6)20(18)8-10-25(24,16(3)26)29-17(4)27/h11-12,18-20H,2,7-10,13H2,1,3-6H3/t18-,19+,20+,23-,24+,25+/m1/s1
• InChIKey: VNYGGMGHBSYJGQ-DAHGFBLPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-4-methylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl acetate
• IUPAC传统名: (1S,2R,10R,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-4-methylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl acetate
• 别名: 17-(Acetyloxy)-2-methylene-6-methypregna-4,6-diene-3,20-dione; 2-Methylene Megestrol Acetate

登记号

• PubChem SID: 164229528
• PubChem CID: 71750300

理论计算性质

• Acid pKa: 17.829681
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.175052
• LogD (pH = 7.4): 4.175052
• Log P: 4.175052
• 摩尔折射率: 113.0333 cm^3
• 极化性: 44.043472 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - M303890

Megestrol Acetate intermediate