(3S)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro(6,6,7,8,8-2H5)-1H-2-benzoxacyclotetradecin-1-one

• ChemBase编号: 179639
• 分子式: C18H26O5
• 平均质量: 322.39604
• 单一同位素质量: 322.17802393
• SMILES: c1c(cc2c(c1O)C(=O)O[C@H](CCCC(CCCCC2)O)C)O
• Canonical SMILES: OC1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C18H26O5/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/h10-12,14,19-21H,2-9H2,1H3/t12-,14?/m0/s1
• InChIKey: DWTTZBARDOXEAM-NBFOIZRFSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro(6,6,7,8,8-^2H₅)-1H-2-benzoxacyclotetradecin-1-one
• IUPAC传统名: (3S)-7,14,16-trihydroxy-3-methyl-4,5,9,10,11,12-hexahydro(6,6,7,8,8-^2H₅)-3H-2-benzoxacyclotetradecin-1-one
• 别名: (3S)-3,4,5,6,7,8,9,10,11,12-Decahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one-d5; Zearalanol-d5; Zeranol-d5; Ralabol-d5; Ralgro-d5; Ralone-d5; Zeranol-d5(Mixture of Diastereomers)

登记号

• PubChem SID: 164235549
• PubChem CID: 46783269

理论计算性质

• Acid pKa: 8.677322
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.4456
• LogD (pH = 7.4): 4.423684
• Log P: 4.4458866
• 摩尔折射率: 88.251 cm^3
• 极化性: 34.207417 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: Chloroform; DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 153-155°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - Z346002

Animal growth promotant. Anabolic.Controlled substance.

参考文献

• Baldwin, R.S., et al.: Regul. Toxicol. Pharmacol., 3, 9 (1983)
• Lemieux, P.G., et al.: J. Anim. Sci., 68, 1702 (1983)