methyl 2-[2-({[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-phenylpropanoate

• ChemBase编号: 209807
• 分子式: C33H44N2O8
• 平均质量: 596.71106
• 单一同位素质量: 596.30976638
• SMILES: [C@]12([C@@](C(=O)CO)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=C/C(=N/OCC(=O)NC(C(=O)OC)Cc4ccccc4)/CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)CO)C)C
• InChI: InChI=1S/C33H44N2O8/c1-31-13-11-22(35-43-19-28(39)34-25(30(40)42-3)15-20-7-5-4-6-8-20)16-21(31)9-10-23-24-12-14-33(41,27(38)18-36)32(24,2)17-26(37)29(23)31/h4-8,16,23-26,29,36-37,41H,9-15,17-19H2,1-3H3,(H,34,39)/t23-,24-,25?,26-,29+,31-,32-,33-/m0/s1
• InChIKey: WKOIITGIIRRQGT-QQPLDXDISA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-({[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-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,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-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: 164265717
• PubChem CID: 71753229

理论计算性质

• Acid pKa: 11.988023
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 2.4011104
• LogD (pH = 7.4): 2.406216
• Log P: 2.4062917
• 摩尔折射率: 158.4741 cm^3
• 极化性: 62.27684 Å^3
• 极化表面积: 154.75 Å^2
• 可自由旋转的化学键: 10
• 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