(1S,9R)-11-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 218416
• 分子式: C31H34N2O6
• 平均质量: 530.61146
• 单一同位素质量: 530.24168682
• SMILES: n12c([C@@H]3CN(C(=O)COc4c5c(oc(=O)c6c5CCCC6)c5c(c4)OC(CC5)(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C31H34N2O6/c1-31(2)11-10-22-24(39-31)13-25(28-20-6-3-4-7-21(20)30(36)38-29(22)28)37-17-27(35)32-14-18-12-19(16-32)23-8-5-9-26(34)33(23)15-18/h5,8-9,13,18-19H,3-4,6-7,10-12,14-17H2,1-2H3
• InChIKey: FRDWEVWGKLQKJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164274326
• PubChem CID: 16408383

理论计算性质

• Acid pKa: 16.5766
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8014002
• LogD (pH = 7.4): 2.8014002
• Log P: 2.8014002
• 摩尔折射率: 147.4166 cm^3
• 极化性: 55.805603 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 3
• 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