(14S,15S)-14-ethyl-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-ol

• ChemBase编号: 187436
• 分子式: C21H30O2
• 平均质量: 314.4617
• 单一同位素质量: 314.2245802
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(cc4)OC)CC2)CC[C@@]1(O)CC)C
• Canonical SMILES: CC[C@]1(O)CCC2[C@]1(C)CCC1C2CCc2c1ccc(c2)OC
• InChI: InChI=1S/C21H30O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h6,8,13,17-19,22H,4-5,7,9-12H2,1-3H3/t17?,18?,19?,20-,21-/m0/s1
• InChIKey: NVYBDSYHTNOJSQ-VYJKVFMHSA-N

名称和登记号

名称

• IUPAC标准名: (14S,15S)-14-ethyl-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-ol
• IUPAC传统名: (14S,15S)-14-ethyl-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-ol

登记号

• PubChem SID: 164243346
• PubChem CID: 16396822

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.694494
• LogD (pH = 7.4): 4.6944942
• Log P: 4.6944942
• 摩尔折射率: 93.5492 cm^3
• 极化性: 36.915195 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds