(1S,10R,11S,14S,15S)-5-[(4-fluorophenyl)methoxy]-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl pentanoate

• ChemBase编号: 208121
• 分子式: C30H37FO3
• 平均质量: 464.6113832
• 单一同位素质量: 464.27267326
• SMILES: [C@@]12([C@H]([C@H]3[C@@H](c4c(CC3)cc(OCc3ccc(F)cc3)cc4)CC2)CC[C@@H]1OC(=O)CCCC)C
• Canonical SMILES: CCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OCc1ccc(cc1)F
• InChI: InChI=1S/C30H37FO3/c1-3-4-5-29(32)34-28-15-14-27-26-12-8-21-18-23(33-19-20-6-9-22(31)10-7-20)11-13-24(21)25(26)16-17-30(27,28)2/h6-7,9-11,13,18,25-28H,3-5,8,12,14-17,19H2,1-2H3/t25-,26-,27+,28+,30+/m1/s1
• InChIKey: IYDDXZIYBLCCFG-BOJCFLQHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,14S,15S)-5-[(4-fluorophenyl)methoxy]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl pentanoate
• IUPAC传统名: (1S,10R,11S,14S,15S)-5-[(4-fluorophenyl)methoxy]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl pentanoate

登记号

• PubChem SID: 164264031
• PubChem CID: 16402095

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.789369
• LogD (pH = 7.4): 7.789369
• Log P: 7.789369
• 摩尔折射率: 132.1964 cm^3
• 极化性: 51.812393 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds