(1-{[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy}-3-{[(1R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy}propan-2-yl)(1-{[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy}-3-{[(1R,7R,8S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy}propan-2-yl)amine

• ChemBase编号: 171557
• 分子式: C42H63NO20
• 平均质量: 901.94432
• 单一同位素质量: 901.39434342
• SMILES: N(C(CO[C@@H]1C2O[C@@H](C3[C@@H]1OC(O3)(C)C)OC2)CO[C@@H]1C2O[C@@H](C3C1OC(O3)(C)C)OC2)C(CO[C@@H]1C2O[C@@H](C3[C@@H]1OC(O3)(C)C)OC2)CO[C@@H]1[C@H]2O[C@@H](C3C1OC(O3)(C)C)OC2
• Canonical SMILES: CC1(C)OC2C(O1)[C@H]1OCC([C@H]2OCC(NC(CO[C@@H]2C3CO[C@@H](O3)C3[C@@H]2OC(O3)(C)C)CO[C@@H]2[C@@H]3CO[C@@H](O3)C3C2OC(O3)(C)C)CO[C@@H]2C3CO[C@@H](O3)C3[C@@H]2OC(O3)(C)C)O1
• InChI: InChI=1S/C42H63NO20/c1-39(2)56-27-23(19-13-48-35(52-19)31(27)60-39)44-9-17(10-45-24-20-14-49-36(53-20)32-28(24)57-40(3,4)61-32)43-18(11-46-25-21-15-50-37(54-21)33-29(25)58-41(5,6)62-33)12-47-26-22-16-51-38(55-22)34-30(26)59-42(7,8)63-34/h17-38,43H,9-16H2,1-8H3/t17?,18?,19-,20?,21?,22?,23+,24+,25+,26+,27?,28+,29+,30?,31?,32?,33?,34?,35+,36+,37+,38+/m0/s1
• InChIKey: LYMYNQNSSKEIEA-GLLCMJGJSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}-3-{[(1R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}propan-2-yl)(1-{[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}-3-{[(1R,7R,8S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}propan-2-yl)amine
• IUPAC传统名: (1-{[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}-3-{[(1R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}propan-2-yl)(1-{[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}-3-{[(1R,7R,8S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}propan-2-yl)amine
• 别名: 2,2'-Imino-bis-[1,3-bis-O-(1,6-anhydro-2,3-O-iospropylidene-β-D-mannopyranose)-1,3-propanediol]

登记号

• PubChem SID: 164227467
• PubChem CID: 71749461

理论计算性质

• 质子受体: 21
• 质子供体: 1
• LogD (pH = 5.5): -0.9020701
• LogD (pH = 7.4): 0.8312867
• Log P: 1.5394177
• 摩尔折射率: 203.6438 cm^3
• 极化性: 85.26858 Å^3
• 极化表面积: 196.63 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 73-75°C

安全信息

• 保存条件: -20°C Freezer