(2S,10R,14R,15S)-14-{[(E)-[(2-hydroxy-5-methylphenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol

• ChemBase编号: 203684
• 分子式: C28H41NO2
• 平均质量: 423.63064
• 单一同位素质量: 423.31372956
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(CC3)CCCC4)C)CC2)CC[C@@]1(C/N=C/c1c(ccc(c1)C)O)O)C
• Canonical SMILES: Cc1ccc(c(c1)/C=N/C[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2[C@]1(C)CCCC2)O
• InChI: InChI=1S/C28H41NO2/c1-19-7-10-25(30)20(16-19)17-29-18-28(31)15-12-24-22-9-8-21-6-4-5-13-26(21,2)23(22)11-14-27(24,28)3/h7,10,16-17,21-24,30-31H,4-6,8-9,11-15,18H2,1-3H3/b29-17+/t21?,22-,23?,24?,26+,27+,28+/m1/s1
• InChIKey: RHCQKTVYOJLSRN-XGMLGKNJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,10R,14R,15S)-14-{[(E)-[(2-hydroxy-5-methylphenyl)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,10R,14R,15S)-14-{[(E)-[(2-hydroxy-5-methylphenyl)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: 164259594
• PubChem CID: 71753180

理论计算性质

• Acid pKa: 9.232673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.913082
• LogD (pH = 7.4): 6.45372
• Log P: 6.474661
• 摩尔折射率: 127.5002 cm^3
• 极化性: 49.80943 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3
• 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