(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5-carbaldehyde

• ChemBase编号: 157019
• 分子式: C19H24O2
• 平均质量: 284.39266
• 单一同位素质量: 284.17763001
• SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
• InChI: InChI=1S/C19H24O2/c1-19-9-8-15-14-4-2-12(11-20)10-13(14)3-5-16(15)17(19)6-7-18(19)21/h2,4,10-11,15-18,21H,3,5-9H2,1H3/t15-,16-,17+,18+,19+/m1/s1
• InChIKey: OIGDQEGMIMNVIS-GFEQUFNTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5-carbaldehyde
• IUPAC传统名: (1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5-carbaldehyde
• 别名: 1,3,5(10)-雌三烯-3,17β-二醇 3-甲醚; 17β-羟基-3-甲氧基-1,3,5(10)-雌三烯; β-雌二醇 3-甲醚 溶液; 1,3,5(10)-Estratriene-3,17β-diol 3-methyl ether; 17β-Hydroxy-3-methoxy-1,3,5(10)-estratriene; β-Estradiol 3-methyl ether solution; (17β)-3-Methoxyestra-1,3,5(10)-trien-17-ol; 17β-Estradiol 3-Methyl Ether; 3-Methoxy-13β-methyl-1,3,5(10)-gonatrien-17β-ol; 3-Methoxyestradiol; NSC 58851; 3-O-Methyl Estradiol

登记号

• CAS号: 1035-77-4
• EC号: 200-835-2
• PubChem SID: 162251156
• PubChem CID: 71312392

理论计算性质

• Acid pKa: 19.377693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7615688
• LogD (pH = 7.4): 3.761569
• Log P: 3.761569
• 摩尔折射率: 84.5078 cm^3
• 极化性: 32.59977 Å^3
• 极化表面积: 37.3 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

• 闪点: 2 °C; 35.6 °F

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 11-20/21/22-36
• 安全公开号: 16-36/37
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H302-H312-H319-H332
• GHS警示性声明: P210-P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 浓度: 100 ng/μL in acetonitrile
• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C19H26O2

详细说明

Sigma Aldrich - 32749

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - M304700

Estradiol derivative which shows antioxidant activity.

参考文献

• Fotsis, T., et al.: J. Steroid. Biochem., 28, 215 (1987)
• Sack, M., et al.: Lancet, 343, 269 (1987)
• Brunelli, R., et al.: Biochemistry, 39, 13897 (1987)
• Li, A., et al.: Nat. Med., 8, 1235 (1987)