N-[5-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-5-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-5-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase编号: 103598
• 分子式: C80H132N10O51
• 平均质量: 2049.94048
• 单一同位素质量: 2048.80428989
• SMILES: CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(OC9OC(CO)C(OC%10OC(CO)C(O)C(O)C%10NC(=O)C)C(O)C9NC(=O)C)C(O)C8NC(=O)C)C(O)C7NC(=O)C)C(O)C6NC(=O)C)C(O)C5NC(=O)C)C(O)C4NC(=O)C)C(O)C3NC(=O)C)C(O)C2NC(=O)C)C1O
• Canonical SMILES: OCC1OC(OC2C(CO)OC(C(C2O)NC(=O)C)OC2C(CO)OC(C(C2O)NC(=O)C)OC2C(CO)OC(C(C2O)NC(=O)C)OC2C(CO)OC(C(C2O)NC(=O)C)O)C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1NC(=O)C)O)O)O)NC(=O)C
• InChI: InChI=1S/C80H132N10O51/c1-21(101)81-41-53(113)62(32(12-92)123-71(41)122)133-73-43(83-23(3)103)55(115)64(34(14-94)125-73)135-75-45(85-25(5)105)57(117)66(36(16-96)127-75)137-77-47(87-27(7)107)59(119)68(38(18-98)129-77)139-79-49(89-29(9)109)61(121)70(40(20-100)131-79)141-80-50(90-30(10)110)60(120)69(39(19-99)132-80)140-78-48(88-28(8)108)58(118)67(37(17-97)130-78)138-76-46(86-26(6)106)56(116)65(35(15-95)128-76)136-74-44(84-24(4)104)54(114)63(33(13-93)126-74)134-72-42(82-22(2)102)52(112)51(111)31(11-91)124-72/h31-80,91-100,111-122H,11-20H2,1-10H3,(H,81,101)(H,82,102)(H,83,103)(H,84,104)(H,85,105)(H,86,106)(H,87,107)(H,88,108)(H,89,109)(H,90,110)
• InChIKey: CEUGGWUWYUJXJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-5-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-5-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[5-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-5-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-5-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• 别名: N-Acetylgalactosamino-decamer; NAGOS-10

登记号

• PubChem SID: 162105835
• PubChem CID: 14605627

理论计算性质

• Acid pKa: 11.181316
• 质子受体: 51
• 质子供体: 32
• LogD (pH = 5.5): -21.750412
• LogD (pH = 7.4): -21.750479
• Log P: -21.750412
• 摩尔折射率: 438.6561 cm^3
• 极化性: 181.9651 Å^3
• 极化表面积: 911.43 Å^2
• 可自由旋转的化学键: 38
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 0°C