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

• ChemBase编号: 187750
• 分子式: C30H37FO3
• 平均质量: 464.6113832
• 单一同位素质量: 464.27267326
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(OCc3c(F)cccc3)cc4)CC2)CCC1OC(=O)CCCC)C
• Canonical SMILES: CCCCC(=O)OC1CCC2[C@]1(C)CCC1C2CCc2c1ccc(c2)OCc1ccccc1F
• InChI: InChI=1S/C30H37FO3/c1-3-4-9-29(32)34-28-15-14-26-25-12-10-20-18-22(33-19-21-7-5-6-8-27(21)31)11-13-23(20)24(25)16-17-30(26,28)2/h5-8,11,13,18,24-26,28H,3-4,9-10,12,14-17,19H2,1-2H3/t24?,25?,26?,28?,30-/m0/s1
• InChIKey: RWTHRPPTMAZWBT-UUJOOZFRSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-5-[(2-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: (15S)-5-[(2-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: 164243660
• PubChem CID: 16396889

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: 51.812187 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