methyl 2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-phenylpropanoate

• ChemBase编号: 208526
• 分子式: C33H44N2O6
• 平均质量: 564.71226
• 单一同位素质量: 564.31993714
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(C(=O)OC)Cc4ccccc4)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C33H44N2O6/c1-21(36)33(39)17-14-27-25-11-10-23-19-24(12-15-31(23,2)26(25)13-16-32(27,33)3)35-41-20-29(37)34-28(30(38)40-4)18-22-8-6-5-7-9-22/h5-9,19,25-28,39H,10-18,20H2,1-4H3,(H,34,37)/t25-,26+,27+,28?,31+,32+,33+/m1/s1
• InChIKey: XOXKKMSFKNJTJO-BHUPEMKZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-phenylpropanoate
• IUPAC传统名: methyl 2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-phenylpropanoate

登记号

• PubChem SID: 164264436
• PubChem CID: 71753202

理论计算性质

• Acid pKa: 12.014361
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.5263424
• LogD (pH = 7.4): 4.5322194
• Log P: 4.5323043
• 摩尔折射率: 155.1794 cm^3
• 极化性: 60.9931 Å^3
• 极化表面积: 114.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

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