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: 105744
• 分子式: C18H26O5
• 平均质量: 322.39604
• 单一同位素质量: 322.17802393
• SMILES: CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1
• Canonical SMILES: OC1CCCCCc2cc(O)cc(c2C(=O)OC(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
• InChIKey: DWTTZBARDOXEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-2-benzoxacyclotetradecin-1-one
• 别名: β-ZEARALANOL

登记号

• CAS号: 42422-68-4
• PubChem SID: 162092660
• PubChem CID: 22283

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

产品相关信息

• 纯度: 98%

详细说明

MP Biomedicals - 02193910

(2,4-Dihydroxy-6-[6β,10-dihydroxy-
undecyl]benzoic acid m-lactone)
Purity: 98%

参考文献

• Katzenellenbogen, B.S., et al., Endocrinology, 105, 33 (1979).