(2S,15S)-14-{[(E)-[(2-hydroxy-3-methoxyphenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol

• ChemBase编号: 195009
• 分子式: C28H41NO3
• 平均质量: 439.63004
• 单一同位素质量: 439.30864418
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC3)CCCC4)C)CC2)CCC1(C/N=C/c1c(c(OC)ccc1)O)O)C
• Canonical SMILES: COc1cccc(c1O)/C=N/CC1(O)CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCCC2
• InChI: InChI=1S/C28H41NO3/c1-26-14-5-4-8-20(26)10-11-21-22(26)12-15-27(2)23(21)13-16-28(27,31)18-29-17-19-7-6-9-24(32-3)25(19)30/h6-7,9,17,20-23,30-31H,4-5,8,10-16,18H2,1-3H3/b29-17+/t20?,21?,22?,23?,26-,27-,28?/m0/s1
• InChIKey: PFLCXOYUUHWAGR-AYXYEMTRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,15S)-14-{[(E)-[(2-hydroxy-3-methoxyphenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol
• IUPAC传统名: (2S,15S)-14-{[(E)-[(2-hydroxy-3-methoxyphenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol

登记号

• PubChem SID: 164250919
• PubChem CID: 16398472

理论计算性质

• Acid pKa: 9.392487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.4170413
• LogD (pH = 7.4): 5.7912807
• Log P: 5.8035684
• 摩尔折射率: 128.9222 cm^3
• 极化性: 50.551685 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4
• 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