(2S,15S)-14-{[(E)-[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol

• ChemBase编号: 195034
• 分子式: C27H37Cl2NO2
• 平均质量: 478.49418
• 单一同位素质量: 477.22013479
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC3)CCCC4)C)CC2)CCC1(C/N=C/c1c(c(cc(c1)Cl)Cl)O)O)C
• Canonical SMILES: Clc1cc(/C=N/CC2(O)CCC3[C@]2(C)CCC2C3CCC3[C@]2(C)CCCC3)c(c(c1)Cl)O
• InChI: InChI=1S/C27H37Cl2NO2/c1-25-10-4-3-5-18(25)6-7-20-21(25)8-11-26(2)22(20)9-12-27(26,32)16-30-15-17-13-19(28)14-23(29)24(17)31/h13-15,18,20-22,31-32H,3-12,16H2,1-2H3/b30-15+/t18?,20?,21?,22?,25-,26-,27?/m0/s1
• InChIKey: OAALXLVVEQAVAA-AMIWKEMFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,15S)-14-{[(E)-[(3,5-dichloro-2-hydroxyphenyl)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)-[(3,5-dichloro-2-hydroxyphenyl)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: 164250944
• PubChem CID: 16398480

理论计算性质

• Acid pKa: 6.8881516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 7.028089
• LogD (pH = 7.4): 6.5359435
• Log P: 7.0666757
• 摩尔折射率: 132.0686 cm^3
• 极化性: 51.77988 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