(3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

• ChemBase编号: 156494
• 分子式: C18H24O5
• 平均质量: 320.38016
• 单一同位素质量: 320.16237387
• SMILES: C[C@H]1CCC[C@@H](CCC/C=C/c2cc(cc(c2C(=O)O1)O)O)O
• Canonical SMILES: O[C@@H]1CCC/C=C/c2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/t12-,14+/m0/s1
• InChIKey: FPQFYIAXQDXNOR-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
• IUPAC传统名: zeranol
• 别名: 2,4-Dihydroxy-6-(6α,10-dihydroxy-trans-1-undecenyl)benzoic acid μ-lactone solution; α-Zearalenol solution; 2,4-Dihydroxy-6-(6α,10-dihydroxy-trans-1-undecenyl)benzoic acid μ-lactone; α-Zearalenol; (3S,7R,11E)-3,4,5,6,7,8,9,10-Octahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one; (-)-α-Zearalenol; Zearalenol; trans-Zearalenol; α-Zearalenol

登记号

• CAS号: 36455-72-8
• MDL号: MFCD16657008
• PubChem SID: 162250632
• PubChem CID: 5284645

理论计算性质

• Acid pKa: 8.537725
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.16627
• LogD (pH = 7.4): 4.136334
• Log P: 4.1666646
• 摩尔折射率: 89.3676 cm^3
• 极化性: 34.10992 Å^3
• 极化表面积: 86.99 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: Acetone; Methanol
• 外观: White to Off-White Solid
• 熔点: 158-161°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 40
• 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
• GHS警示性声明: P281
• 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
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥98.0% (HPLC)
• 浓度: 10 μg/mL in acetonitrile
• 级别: analytical standard
• 杂质: dichloromethane
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C18H24O5

详细说明

Toronto Research Chemicals - Z270470

The major metabolites of Zearalenone (Z270500) are α and β-Zearalenol. β-Zearalenol being the more active of the two metabolites.

参考文献

• Olsen, M., et al.: Acta Pharmacol. Toxicol., 48, 15 (1981)
• Chang, W., et al.: Food Chem. Toxicol., 22, 887 (1981)
• El Golli, E., et al.: Toxicol Lett., 166, 122 (1981)
• Hassen, W., et al.: Toxicology, 232, 294 (1981)
• Benzoni, E., et al.: Reprod. Toxicol