2-({[(2R,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 186941
• 分子式: C29H40N2O4
• 平均质量: 480.6389
• 单一同位素质量: 480.29880777
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCCc3ccc(cc3)O)CC2)CCC2C1CC[C@]1(C2CC[C@H]1O)C)C
• Canonical SMILES: O=C(CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@H]2O)C)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C29H40N2O4/c1-28-14-11-21(31-35-18-27(34)30-16-13-19-3-6-22(32)7-4-19)17-20(28)5-8-23-24-9-10-26(33)29(24,2)15-12-25(23)28/h3-4,6-7,17,23-26,32-33H,5,8-16,18H2,1-2H3,(H,30,34)/t23?,24?,25?,26-,28+,29+/m1/s1
• InChIKey: NTIQDVXBXGAVJL-FVAKFBPDSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-({[(2R,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164242851
• PubChem CID: 71753107

理论计算性质

• 极化性: 53.378803 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.504587
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.3496437
• LogD (pH = 7.4): 4.3536744
• Log P: 4.3571496
• 摩尔折射率: 136.8858 cm^3

分子性质

产品相关信息

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