(1S,11S,15S)-5-hydroxy-15-methyl(4,6,13,13-2H4)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-14-one

• ChemBase编号: 150373
• 分子式: C18H20O2
• 平均质量: 268.3502
• 单一同位素质量: 268.14632988
• SMILES: c1cc2c(cc1O)CC=C1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
• Canonical SMILES: Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
• InChI: InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
• InChIKey: WKRLQDKEXYKHJB-HFTRVMKXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,11S,15S)-5-hydroxy-15-methyl(4,6,13,13-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,9-tetraen-14-one; (1S,11S,15S)-5-hydroxy-15-methyl(4,6,13,13-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5,9-tetraen-14-one
• IUPAC传统名: (1S,11S,15S)-5-hydroxy-15-methyl(4,6,13,13-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,9-tetraen-14-one; (1S,11S,15S)-5-hydroxy-15-methyl(4,6,13,13-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5,9-tetraen-14-one
• 别名: 氟哌噻吨-2,4,16,16-d4; 1,3,5,7-Estratetraen-3-ol-17-one-d4; 3-Hydroxyestra-1,3,5(10),7-tetraen-17-one-d4; 7-Dehydroestrone-d4; NSC 10971-d4; Equilin-d4; Equilin-2,4,16,16-d4

登记号

• CAS号: 285979-79-5
• MDL号: MFCD01074212
• PubChem SID: 24872757; 162244534
• PubChem CID: 71311464

理论计算性质

• Acid pKa: 9.414163
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9033968
• LogD (pH = 7.4): 3.8992908
• Log P: 3.9034495
• 摩尔折射率: 79.9324 cm^3
• 极化性: 30.68883 Å^3
• 极化表面积: 37.3 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: Chloroform; Methanol
• 外观: White Solid
• 熔点: 225-227°C; 238-240 °C(lit.)
• 比旋光度: [α]25/D 325°, c = 2 in ethanol
• 质量偏移: M+4

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 63-40-62
• 安全公开号: 36/37
• GHS危险品标识: GHS08
• GHS警示词: Warning
• GHS危险声明: H351-H361
• GHS警示性声明: P281

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 272.37 by atom % calculation
• Empirical Formula (Hill Notation): C18D4H16O2

详细说明

Sigma Aldrich - 492523

包装
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - E592802

Labelled Equilin (E592800). An estrogen found in Premarin, which is a mixture of conjugated estrogens widely used in hormone replacement therapy.

参考文献

• Fliri, A., et al.: J. Med. Chem., 52, 8038 (2009)
• Okamoto, Y., et al.: Toxicol. Lett., 193, 224 (2009)
• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2009)
• Suri, R., et al.: Environ. Sci. Technol., 44, 1373 (2009)