(1S,2R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl heptanoate

• ChemBase编号: 179846
• 分子式: C28H42O4
• 平均质量: 442.63068
• 单一同位素质量: 442.30830982
• SMILES: [C@]12([C@@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)(OC(=O)CCCCCC)C(=O)C)C
• Canonical SMILES: CCCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)C
• InChI: InChI=1S/C28H42O4/c1-5-6-7-8-9-25(31)32-28(19(2)29)17-14-24-22-11-10-20-18-21(30)12-15-26(20,3)23(22)13-16-27(24,28)4/h18,22-24H,5-17H2,1-4H3/t22-,23+,24+,26+,27+,28+/m1/s1
• InChIKey: NKJYZYWCGKSMSV-BDPSOKNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl heptanoate
• IUPAC传统名: (1S,2R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl heptanoate
• 别名: Hydroxyprogesterone heptanoate

登记号

• CAS号: 4596-16-1
• PubChem SID: 164235756
• PubChem CID: 94296

理论计算性质

• Acid pKa: 17.807032
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.321115
• LogD (pH = 7.4): 6.321115
• Log P: 6.321115
• 摩尔折射率: 126.2877 cm^3
• 极化性: 50.050922 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

药理学性质

• 生物活性机理: Gonadotropin secretion inhibitor

产品相关信息

• 应用领域: Progestogen

参考文献

• J.Chromatogr.Biomed.Appl. (489, No. 1, 139-55, 1989) On-Line High-Performance Liquid Chromatographic Diode Array Spectrophotometric Analysis of Steroidal Hormones in Illegal Preparations.