(1S,4R,5R,6S,7S,8R,9R,13R,14R,16S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol

• ChemBase编号: 193643
• 分子式: C25H41NO9
• 平均质量: 499.59434
• 单一同位素质量: 499.2781319
• SMILES: [C@@]123C4[C@](CN(C1[C@H]([C@@]1(C5C2C[C@@]([C@@H]5O)([C@H]([C@@H]1O)OC)O)O)[C@@H]4OC)CC)([C@@H](C[C@@H]3OC)O)COC
• Canonical SMILES: COC[C@@]12CN(CC)C3[C@]4(C2[C@@H](OC)[C@H]3[C@@]2(C3C4C[C@@]([C@@H]3O)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC
• InChI: InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11?,12-,13+,14?,15+,16+,17?,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1
• InChIKey: SQMGCPHFHQGPIF-LVHLKMIFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R,5R,6S,7S,8R,9R,13R,14R,16S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-4,5,7,8,14-pentol
• IUPAC传统名: (1S,4R,5R,6S,7S,8R,9R,13R,14R,16S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-4,5,7,8,14-pentol

登记号

• PubChem SID: 164249553
• PubChem CID: 16398151

理论计算性质

• Acid pKa: 12.4368925
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -6.8490715
• LogD (pH = 7.4): -5.5192432
• Log P: -3.4796457
• 摩尔折射率: 122.8312 cm^3
• 极化性: 49.955685 Å^3
• 极化表面积: 141.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds