N-[2-(3,4-dihydroxyphenyl)ethyl]-2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamide

• ChemBase编号: 189433
• 分子式: C29H40N2O5
• 平均质量: 496.6383
• 单一同位素质量: 496.29372239
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCCc3cc(c(cc3)O)O)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C)NCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C29H40N2O5/c1-28-12-9-20(31-36-17-27(35)30-14-11-18-3-7-24(32)25(33)15-18)16-19(28)4-5-21-22-6-8-26(34)29(22,2)13-10-23(21)28/h3,7,15-16,21-23,26,32-34H,4-6,8-14,17H2,1-2H3,(H,30,35)/t21?,22?,23?,26?,28-,29-/m0/s1
• InChIKey: MQOLTHRQNSEHNK-BWLZOHTNSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dihydroxyphenyl)ethyl]-2-({[(2R,15S)-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-[2-(3,4-dihydroxyphenyl)ethyl]-2-({[(2R,15S)-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: 164245343
• PubChem CID: 71753127

理论计算性质

• Acid pKa: 9.2869005
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 4.0485673
• LogD (pH = 7.4): 4.04796
• Log P: 4.053584
• 摩尔折射率: 138.8667 cm^3
• 极化性: 53.992527 Å^3
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: 0,5 Dioxane
• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds