(1R,4E,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

• ChemBase编号: 193696
• 分子式: C18H23NO5
• 平均质量: 333.37892
• 单一同位素质量: 333.15762284
• SMILES: C1(=O)O[C@H]2[C@H]3C(=CCN3CC2)COC(=O)[C@@](C(=C)C/C/1=C\C)(O)C
• Canonical SMILES: C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
• InChI: InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-/m1/s1
• InChIKey: FCEVNJIUIMLVML-ARDNGTNNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4E,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0^1^4,^1^7]heptadec-11-ene-3,8-dione
• IUPAC传统名: (1R,4E,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0^1^4,^1^7]heptadec-11-ene-3,8-dione

登记号

• PubChem SID: 164249606
• PubChem CID: 6504360

理论计算性质

• Acid pKa: 12.037884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2073884
• LogD (pH = 7.4): 0.5656209
• Log P: 1.3741705
• 摩尔折射率: 89.1071 cm^3
• 极化性: 34.67762 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Stereoisomers 3:1
• 分类: Genuine Natural Compounds