(1S,2R,10S,11S,14S,15S,17R)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 102178
• 分子式: C21H30O3
• 平均质量: 330.4611
• 单一同位素质量: 330.21949482
• SMILES: O=C1C=C2[C@]([C@H]3[C@H](O)C[C@@]4([C@@H](C(=O)C)CC[C@H]4[C@@H]3CC2)C)(C)CC1
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1
• InChIKey: BFZHCUBIASXHPK-QJSKAATBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,14S,15S,17R)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one; (1S,2R,10S,11S,14S,15S,17R)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
• IUPAC传统名: 11α-hydroxyprogesterone
• 别名: 11α-羟基孕-4-烯-3,20-二酮; 4-孕烯-11α-醇-3,20-二酮; (+)-11α-孕酮; 11-α-HYDROXYPROGESTERONE; (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one; (11α)-11-Hydroxypregn-4-ene-3,20-dione; 11-Hydroxyprogesterone; 4-Pregnene-11α-ol-3,20-dione; DG 322B; NSC 3350; Pregn-4-en-11α-ol-3,20-dione; U 0384; 11α-Hydroxy Progesterone; δ₄-Pregnen-11α-ol-3,20-dione; 11α-Hydroxy-4-pregnene-3,20-dione; 11α-HYDROXYPROGESTERONE; 11α-Hydroxypregn-4-ene-3,20-dione; 4-Pregnen-11α-ol-3,20-dione; (+)-11α-Hydroxyprogesterone

登记号

• CAS号: 80-75-1
• EC号: 201-306-9
• MDL号: MFCD00003652
• PubChem SID: 162088685
• PubChem CID: 92730

理论计算性质

• Acid pKa: 18.875326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.83984
• LogD (pH = 7.4): 2.8398397
• Log P: 2.8398397
• 摩尔折射率: 94.2978 cm^3
• 极化性: 37.013763 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 165-166 °C(lit.); 166-168°C
• 比旋光度: [α]22/D +179.5°, c = 1 in chloroform

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C21H30O3

详细说明

MP Biomedicals - 02100482

Crystalline

MP Biomedicals - 05210765

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - H952335

Progesterone (P755900) metabolite.

参考文献

• Christy H., et al.: J. Steroid Biochem., Mol., Biol., 116, 171 (2009)
• Peristera, O., et al.: Toxicol., Lett., 189, 219 (2009)
• Mori, T., et al.: Toxicol., Lett., 186, 123 (2009)