14-(butanoyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl benzoate

• ChemBase编号: 104975
• 分子式: C29H34O4
• 平均质量: 446.57786
• 单一同位素质量: 446.24570957
• SMILES: CCCC(=O)OC1CCC2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC12C
• Canonical SMILES: CCCC(=O)OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC(=O)c1ccccc1
• InChI: InChI=1S/C29H34O4/c1-3-7-27(30)33-26-15-14-25-24-12-10-20-18-21(32-28(31)19-8-5-4-6-9-19)11-13-22(20)23(24)16-17-29(25,26)2/h4-6,8-9,11,13,18,23-26H,3,7,10,12,14-17H2,1-2H3
• InChIKey: MKYFGNOOEKZNPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(butanoyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl benzoate
• IUPAC传统名: 14-(butanoyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl benzoate
• 别名: β-ESTRADIOL 3-BENZOATE 17-n-BUTYRATE

登记号

• CAS号: 63042-18-2
• PubChem SID: 162092018
• PubChem CID: 4549311

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.296732
• LogD (pH = 7.4): 7.296732
• Log P: 7.296732
• 摩尔折射率: 128.1061 cm^3
• 极化性: 50.367004 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false