(1S,2R,10R,11S,13R,14S,15S)-14-acetyl-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 125676
• 分子式: C21H30O4
• 平均质量: 346.4605
• 单一同位素质量: 346.21440944
• SMILES: O=C1C=C2[C@]([C@H]3CC[C@@]4([C@@](O)(C(=O)C)[C@H](O)C[C@H]4[C@@H]3CC2)C)(C)CC1
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)C)O)C)C
• InChI: InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
• InChIKey: CXDWHYOBSJTRJU-SRWWVFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,13R,14S,15S)-14-acetyl-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: dihydroxyprogesterone
• 别名: Algestone; (16α)-16,17-Dihydroxy-pregn-4-ene-3,20-dione; 16α,17-Dihydroxyprogesterone; 4-Pregnen-16α,17α-diol-3,20-dione; Alfasone; Alphasone

登记号

• CAS号: 595-77-7
• PubChem SID: 162220026
• PubChem CID: 11687
• Chemspider ID: 11196
• 维基百科标题: Algestone

理论计算性质

• Acid pKa: 11.845391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3262756
• LogD (pH = 7.4): 2.32626
• Log P: 2.3262756
• 摩尔折射率: 95.4668 cm^3
• 极化性: 37.642807 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

药理学性质

• 法定药品分级: Rx-only

详细说明

Toronto Research Chemicals - A532030

A pregnane steroid, its acetonide is used as anti-inflammatory drug (topical) and combination with enanthate as injectable contraceptive.

参考文献

• Hydorn, A., et al.: Steroids, 3, 493 (1964)
• Plesner, R., et al.: Acta Endorcinol., 61, 494 (1964)