(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl benzoate

• ChemBase编号: 118972
• 分子式: C25H28O3
• 平均质量: 376.48802
• 单一同位素质量: 376.20384476
• SMILES: [C@]12([C@H]([C@H]3[C@@H](c4c(cc(OC(=O)c5ccccc5)cc4)CC3)CC1)CC[C@@H]2O)C
• Canonical SMILES: O=C(c1ccccc1)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
• InChI: InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1
• InChIKey: UYIFTLBWAOGQBI-BZDYCCQFSA-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(7),3,5-trien-5-yl benzoate; (1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl benzoate
• 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(7),3,5-trien-5-yl benzoate; ostrin
• 别名: 1,3,5(10)-雌甾烯-3,17β-二醇-3-苯甲酸酯; 3-羟基雌甾-1,3,5(10)-三烯-17b-醇-3-苯甲酸酯; 苯甲酸雌二醇; β-雌二醇-3-苯甲酸酯; (8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl benzoate; 17β-Estradiol-3-benzoate; Estradiol benzoate; β-Estradiol 3-benzoate; 1,3,5(10)-Estratriene-3,17β-diol 3-benzoate; 3,17β-Dihydroxy-1,3,5(10)-estratriene 3-benzoate; 3-Benzoyloxy-17β-estrol

登记号

• CAS号: 50-50-0
• EC号: 200-043-7
• MDL号: MFCD00003692
• Beilstein号: 3107526
• PubChem SID: 24894677; 162102622; 24870283
• PubChem CID: 222757
• Chemspider ID: 193412
• 维基百科标题: Estradiol_benzoate

理论计算性质

• Acid pKa: 19.377693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.710502
• LogD (pH = 7.4): 5.710502
• Log P: 5.710502
• 摩尔折射率: 109.7267 cm^3
• 极化性: 42.859024 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 191-198 °C; 191-198 °C(lit.)
• 比旋光度: [α]20/D +59.0±2°, c = 1% in dioxane; [α]25/D +60°, c = 1 in dioxane

安全信息

• RTECS编号: KG4050000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 60-61-40
• 安全公开号: 22-36/37/39-45
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H351-H360
• GHS警示性声明: P201-P281-P308 + P313
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Gloves, type P2 (EN 143) respirator cartridges

药理学性质

• 作用靶点: Others
• 给药途径: IM
• 法定药品分级: Rx-only

产品相关信息

• 纯度: ≥97.0% (HPLC); 98%
• 级别: purum; VETRANAL™, analytical standard
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C25H28O3

详细说明

Sigma Aldrich - E8515

Application
Used in a study of general steroid metabolism and clearing, as groundwork for anabolic steroid screening in athletes.1
包装
1, 5 g in poly bottle
200 mg in poly bottle

Sigma Aldrich - 46552

Application
Used in a study of general steroid metabolism and clearing, as groundwork for anabolic steroid screening in athletes.1
法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 285781

Application
Used in a study of general steroid metabolism and clearing, as groundwork for anabolic steroid screening in athletes.1

Sigma Aldrich - 75270

Application
Used in a study of general steroid metabolism and clearing, as groundwork for anabolic steroid screening in athletes.1