N-[2-(3,4-dihydroxyphenyl)ethyl]-2-({[(1S,2R,5E,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamide

• ChemBase编号: 208005
• 分子式: C30H42N2O5
• 平均质量: 510.66488
• 单一同位素质量: 510.30937245
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCc3cc(c(cc3)O)O)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C)NCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C30H42N2O5/c1-28-12-8-21(32-37-18-27(35)31-15-11-19-4-7-25(33)26(34)16-19)17-20(28)5-6-22-23(28)9-13-29(2)24(22)10-14-30(29,3)36/h4,7,16-17,22-24,33-34,36H,5-6,8-15,18H2,1-3H3,(H,31,35)/b32-21+/t22-,23+,24+,28+,29+,30+/m1/s1
• InChIKey: MGUKUVBOOIPRDW-JAFLIFRISA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dihydroxyphenyl)ethyl]-2-({[(1S,2R,5E,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[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-({[(1S,2R,5E,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamide

登记号

• PubChem SID: 164263915
• PubChem CID: 16402029

理论计算性质

• Acid pKa: 9.2869005
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 4.3297915
• LogD (pH = 7.4): 4.3285446
• Log P: 4.334161
• 摩尔折射率: 143.5049 cm^3
• 极化性: 55.831787 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds