methyl 2-[2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-2-phenylacetate

• ChemBase编号: 209849
• 分子式: C31H40N2O5
• 平均质量: 520.6597
• 单一同位素质量: 520.29372239
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)OC)c3ccccc3)/C=C2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
• Canonical SMILES: COC(=O)C(c1ccccc1)NC(=O)CO/N=C/1\C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C31H40N2O5/c1-29-15-12-22(33-38-19-26(34)32-27(28(35)37-4)20-8-6-5-7-9-20)18-21(29)10-11-23-24(29)13-16-30(2)25(23)14-17-31(30,3)36/h5-9,12,15,18,23-25,27,36H,10-11,13-14,16-17,19H2,1-4H3,(H,32,34)/t23-,24+,25+,27?,29+,30+,31+/m1/s1
• InChIKey: FZMJVIPEDOROSZ-YKTPPYMFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-2-phenylacetate
• IUPAC传统名: methyl 2-[2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-2-phenylacetate

登记号

• PubChem SID: 164265759
• PubChem CID: 16402988

理论计算性质

• Acid pKa: 11.813203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4694877
• LogD (pH = 7.4): 4.4860573
• Log P: 4.4862876
• 摩尔折射率: 146.4804 cm^3
• 极化性: 56.98154 Å^3
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

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