CAS 2706-65-2|N-[4-({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)-3,5...

基本信息

化学结构

分子式

C₃₂H₅₄N₄O₂₁

分子量

830.78536

精确质量

830.32805477

电荷

InChI

InChI=1S/C32H54N4O21/c1-10(42)33-14(5-37)22(47)27(15(46)6-38)55-31-20(35-12(3)44)25(50)29(17(8-40)53-31)57-32-21(36-13(4)45)26(51)28(18(9-41)54-32)56-30-19(34-11(2)43)24(49)23(48)16(7-39)52-30/h5,14-32,38-41,46-51H,6-9H2,1-4H3,(H,33,42)(H,34,43)(H,35,44)(H,36,45)

InChIKey

VDENSBHPZQKGGL-UHFFFAOYSA-N

Canonic Smiles

OCC(C(C(C(NC(=O)C)C=O)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

Isomeric Smiles

CC(=O)NC1C(C(C(OC1OC1C(OC(C(C1O)NC(=O)C)OC1C(OC(C(C1O)NC(=O)C)OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)CO)CO)O)O

计算属性

JChem

Acid pKa

11.28385

质子受体

质子供体

LogD (pH = 5.5)

-10.033009

LogD (pH = 7.4)

-10.033062

Log P

-10.033009

摩尔折射率

178.9907

极化性

73.68484

极化表面积

391.15

可自由旋转的化学键

里宾斯基五规则

false

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC传统名

N-[4-({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)-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide

别名

NI, NII, NIII, NIV-TetraacetylchitotetraoseTetra-N-acetylchitotetraose

IUPAC标准名

名称和标识

数据登录号

CAS号

2706-65-2

MDL号

MFCD00136030

PubChem CID

3613012

PubChem SID