(2S,7S)-2,11-dimethoxy-5,5-dimethyl-6,15-dioxa-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraen-7-ol

• ChemBase编号: 219437
• 分子式: C18H23NO5
• 平均质量: 333.37892
• 单一同位素质量: 333.15762284
• SMILES: [C@]12(c3nc4c(c(c3CC[C@@]1(OC(CC2)(C)C)O)OC)cco4)OC
• Canonical SMILES: CO[C@@]12CCC(O[C@@]2(O)CCc2c1nc1occc1c2OC)(C)C
• InChI: InChI=1S/C18H23NO5/c1-16(2)8-9-17(22-4)14-11(5-7-18(17,20)24-16)13(21-3)12-6-10-23-15(12)19-14/h6,10,20H,5,7-9H2,1-4H3/t17-,18-/m0/s1
• InChIKey: OIEDQIYAOQOGHZ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,7S)-2,11-dimethoxy-5,5-dimethyl-6,15-dioxa-17-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),11,13,16-tetraen-7-ol
• IUPAC传统名: (2S,7S)-2,11-dimethoxy-5,5-dimethyl-6,15-dioxa-17-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),11,13,16-tetraen-7-ol

登记号

• PubChem SID: 164275347
• PubChem CID: 16409342

理论计算性质

• Acid pKa: 10.72788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5514586
• LogD (pH = 7.4): 2.5512588
• Log P: 2.551463
• 摩尔折射率: 86.7129 cm^3
• 极化性: 34.577885 Å^3
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Rare Genuine Natural Compounds