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

• ChemBase编号: 155318
• 分子式: C18H26O5
• 平均质量: 322.39604
• 单一同位素质量: 322.17802393
• SMILES: C[C@H]1CCC[C@H](CCCCCc2cc(cc(c2C(=O)O1)O)O)O
• Canonical SMILES: O[C@H]1CCCCCc2cc(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-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one
• IUPAC传统名: β-zearalanol
• 别名: (3S,7S)-3,4,5,6,7,8,9,10,11,12-Decahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one; P 1560; Taleranol; β-Zearalanol; β-Zearanol; β-Zeranol; 2,4-Dihydroxy-6-(6β,10-dihydroxyundecyl]benzoic acid μ-lactone; β-Zearalanol

登记号

• CAS号: 42422-68-4
• MDL号: MFCD00151077
• PubChem SID: 162249456; 24902165
• PubChem CID: 65434

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: Methanol
• 外观: Off-White Solid
• 熔点: 134-137°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 60-36/37/38
• 安全公开号: 53-36/37/39-45
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H315-H319-H335-H360
• GHS警示性声明: P201-P261-P305 + P351 + P338-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
• 毒品管制信息: regulated under CDSA - not available from Sigma-Aldrich Canada
• 保存温度: -20°C

药理学性质

• 相关基因信息: rat ... Ar(24208)

产品相关信息

• 纯度: ~98% (HPLC)
• Empirical Formula (Hill Notation): C18H26O5

详细说明

Toronto Research Chemicals - Z346005

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)