CAS 60254-64-0|β-D-Gal-(1→3)-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-[α-L-Fuc-(1→3)]-D-Glc|N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy...

基本信息

化学结构

分子式

C₃₂H₅₅NO₂₅

分子量

853.7708

精确质量

853.30631627

电荷

InChI

InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)55-25(10(40)3-34)26(11(41)4-35)56-32-24(50)28(19(45)14(7-38)54-32)58-29-15(33-9(2)39)27(18(44)13(6-37)52-29)57-31-23(49)21(47)17(43)12(5-36)53-31/h3,8,10-32,35-38,40-50H,4-7H2,1-2H3,(H,33,39)

InChIKey

TVVLIFCVJJSLBL-UHFFFAOYSA-N

Canonic Smiles

O=CC(C(C(C(CO)O)OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1NC(=O)C)OC1OC(CO)C(C(C1O)O)O)O)O)OC1OC(C)C(C(C1O)O)O)O

Isomeric Smiles

CC1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(C(O1)CO)O)O)O)NC(=O)C)O)O)O)O

计算属性

JChem

Acid pKa

11.370465

质子受体

质子供体

LogD (pH = 5.5)

-9.892829

LogD (pH = 7.4)

-9.892874

Log P

-9.892828

摩尔折射率

176.5564

极化性

74.03544

极化表面积

423.46

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

别名

β-D-Gal-(1→3)-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-[α-L-Fuc-(1→3)]-D-GlcLacto-N-fucopentaose VLNFP V

IUPAC传统名

N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)acetamide

IUPAC标准名

名称和标识

数据登录号

PubChem CID

PubChem SID

CAS号

MDL号

数据登录号