(1S,2R,5S,10R,11S,14S,15S)-2,14,15-trimethyl-5-(4-nitrobenzoyloxy)-12-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl 4-nitrobenzoate

• ChemBase编号: 209329
• 分子式: C33H36N2O9
• 平均质量: 604.64694
• 单一同位素质量: 604.24208074
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)CC4)C)CC2)OC[C@]1(OC(=O)c1ccc([N+](=O)[O-])cc1)C)C
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3OC[C@@]2(C)OC(=O)c2ccc(cc2)[N+](=O)[O-])C)C1)C
• InChI: InChI=1S/C33H36N2O9/c1-31-16-14-25(43-29(36)20-4-9-23(10-5-20)34(38)39)18-22(31)8-13-26-27(31)15-17-32(2)28(26)42-19-33(32,3)44-30(37)21-6-11-24(12-7-21)35(40)41/h4-12,25-28H,13-19H2,1-3H3/t25-,26+,27-,28-,31-,32-,33+/m0/s1
• InChIKey: MUIYIOFPLUSVHU-MGGICODQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10R,11S,14S,15S)-2,14,15-trimethyl-5-(4-nitrobenzoyloxy)-12-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl 4-nitrobenzoate
• IUPAC传统名: (1S,2R,5S,10R,11S,14S,15S)-2,14,15-trimethyl-5-(4-nitrobenzoyloxy)-12-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl 4-nitrobenzoate

登记号

• PubChem SID: 164265239
• PubChem CID: 16402721

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 7.0100117
• LogD (pH = 7.4): 7.0100117
• Log P: 7.0100117
• 摩尔折射率: 161.2155 cm^3
• 极化性: 61.403793 Å^3
• 极化表面积: 153.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds