N-(cyclohexylmethyl)-2-({[(1S,2R,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamide

• ChemBase编号: 209400
• 分子式: C30H44N2O3
• 平均质量: 480.68196
• 单一同位素质量: 480.33519328
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCC3CCCCC3)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C/C(=N/OCC(=O)NCC3CCCCC3)/CC[C@]12C
• InChI: InChI=1S/C30H44N2O3/c1-4-30(34)17-14-26-24-11-10-22-18-23(12-15-28(22,2)25(24)13-16-29(26,30)3)32-35-20-27(33)31-19-21-8-6-5-7-9-21/h1,18,21,24-26,34H,5-17,19-20H2,2-3H3,(H,31,33)/t24-,25+,26+,28+,29+,30+/m1/s1
• InChIKey: RKLKVACZKFQKLQ-VGFYBFODSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-2-({[(1S,2R,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamide
• IUPAC传统名: N-(cyclohexylmethyl)-2-({[(1S,2R,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamide

登记号

• PubChem SID: 164265310
• PubChem CID: 16402759

理论计算性质

• Acid pKa: 15.3584385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.9044538
• LogD (pH = 7.4): 4.9135976
• Log P: 4.9137154
• 摩尔折射率: 138.7521 cm^3
• 极化性: 54.24601 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds