1-{[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(2-hydroxypropoxy)-10,15,20,25,30,35-hexakis[(2-hydroxypropoxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methoxy}propan-2-ol

• ChemBase编号: 155513
• 分子式: C105H196O56
• 平均质量: 2354.64614
• 单一同位素质量: 2353.24892499
• SMILES: CC(COCC1C2C(C(C(O1)OC1C(OC(C(C1OCC(C)O)OCC(C)O)OC1C(OC(C(C1OCC(C)O)OCC(C)O)OC1C(OC(C(C1OCC(C)O)OCC(C)O)OC1C(OC(C(C1OCC(C)O)OCC(C)O)OC1C(OC(C(C1OCC(C)O)OCC(C)O)OC1C(OC(O2)C(C1OCC(C)O)OCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)OCC(C)O)OCC(C)O)O
• Canonical SMILES: CC(COC1C2OC3OC(COCC(O)C)C(C(C3OCC(O)C)OCC(O)C)OC3OC(COCC(O)C)C(C(C3OCC(O)C)OCC(O)C)OC3OC(COCC(O)C)C(C(C3OCC(O)C)OCC(O)C)OC3OC(C(OC4OC(C(OC5OC(C(OC(C1OCC(O)C)OC2COCC(O)C)C(OCC(O)C)C5OCC(O)C)COCC(O)C)C(OCC(O)C)C4OCC(O)C)COCC(O)C)C(OCC(O)C)C3OCC(O)C)COCC(O)C)O
• InChI: InChI=1S/C105H196O56/c1-50(106)22-127-43-71-78-85(134-29-57(8)113)92(141-36-64(15)120)99(148-71)156-79-72(44-128-23-51(2)107)150-101(94(143-38-66(17)122)86(79)135-30-58(9)114)158-81-74(46-130-25-53(4)109)152-103(96(145-40-68(19)124)88(81)137-32-60(11)116)160-83-76(48-132-27-55(6)111)154-105(98(147-42-70(21)126)90(83)139-34-62(13)118)161-84-77(49-133-28-56(7)112)153-104(97(146-41-69(20)125)91(84)140-35-63(14)119)159-82-75(47-131-26-54(5)110)151-102(95(144-39-67(18)123)89(82)138-33-61(12)117)157-80-73(45-129-24-52(3)108)149-100(155-78)93(142-37-65(16)121)87(80)136-31-59(10)115/h50-126H,22-49H2,1-21H3
• InChIKey: DCQLZTSRKLWEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(2-hydroxypropoxy)-10,15,20,25,30,35-hexakis[(2-hydroxypropoxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6.2^2^8,^3^1]nonatetracontan-5-yl]methoxy}propan-2-ol
• IUPAC传统名: 1-{[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(2-hydroxypropoxy)-10,15,20,25,30,35-hexakis[(2-hydroxypropoxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6.2^2^8,^3^1]nonatetracontan-5-yl]methoxy}propan-2-ol
• 别名: (2-羟丙基)-β-环糊精 溶液; (2-Hydroxypropyl)-β-cyclodextrin solution

登记号

• MDL号: MFCD00069372
• PubChem SID: 162249651; 24895710
• PubChem CID: 4581822

理论计算性质

• Acid pKa: 13.949386
• 质子受体: 56
• 质子供体: 21
• LogD (pH = 5.5): -4.6342597
• LogD (pH = 7.4): -4.6342597
• Log P: -4.6342597
• 摩尔折射率: 551.6014 cm^3
• 极化性: 226.87901 Å^3
• 极化表面积: 747.88 Å^2
• 可自由旋转的化学键: 70
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: solution (clear, colorless)

安全信息

• 保存温度: 2-8°C

产品相关信息

• 浓度: 45 % (w/v) in H2O
• Mol. Weight: mol wt ~1396 Da
• 线性分子式: (C6H9O5)7 · (C3H7O)4.5