(3S,7S)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro(6,6,7,8,8,13,15-2H7)-1H-2-benzoxacyclotetradecin-1-one

• ChemBase编号: 179633
• 分子式: C18H24O5
• 平均质量: 320.38016
• 单一同位素质量: 320.16237387
• SMILES: c1c(cc2c(c1O)C(=O)O[C@H](CCC[C@H](CCC/C=C/2)O)C)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/b7-3+/t12-,14-/m0/s1
• InChIKey: FPQFYIAXQDXNOR-PMRAARRBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro(6,6,7,8,8,13,15-^2H₇)-1H-2-benzoxacyclotetradecin-1-one
• IUPAC传统名: (3S,7S)-7,14,16-trihydroxy-3-methyl-4,5,9,10-tetrahydro(6,6,7,8,8,13,15-^2H₇)-3H-2-benzoxacyclotetradecin-1-one
• 别名: (3S,7S,11E)-3,4,5,6,7,8,9,10-Octahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one-d7; (-)-β-Zearalenol-d7; β-trans-Zearalenol-d7; β-Zearalenol-d7

登记号

• PubChem SID: 164235543
• PubChem CID: 71753017

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: 34.124134 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 Solid
• 熔点: 162-164°C

安全信息

• 保存条件: Amber Vial, -20°C Freezer

详细说明

Toronto Research Chemicals - Z270477

The more active Zearalenone (Z270500) metabolite.

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