CAS 122560-33-2|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-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropy...

基本信息

化学结构

分子式

C₂₉H₄₉NO₂₃

分子量

779.69226

精确质量

779.26953683

电荷

InChI

InChI=1S/C29H49NO23/c1-8-16(40)19(43)20(44)26(48-8)50-22(12(38)5-32)23(13(39)6-33)51-27-21(45)25(18(42)14(7-34)49-27)53-29(28(46)47)3-10(36)15(30-9(2)35)24(52-29)17(41)11(37)4-31/h5,8,10-27,31,33-34,36-45H,3-4,6-7H2,1-2H3,(H,30,35)(H,46,47)

InChIKey

FNCPZGGSTQEGGK-UHFFFAOYSA-N

Canonic Smiles

OCC(C(C(C(C=O)O)OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)OC1(CC(O)C(C(O1)C(C(CO)O)O)NC(=O)C)C(=O)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)OC1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O

计算属性

JChem

Acid pKa

2.8378649

质子受体

质子供体

LogD (pH = 5.5)

-11.073162

LogD (pH = 7.4)

-11.9563465

Log P

-8.465356

摩尔折射率

160.8998

极化性

67.077835

极化表面积

401.84

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标准名

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-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

别名

SFLα-Neu-5Ac-(2→3)-β-D-Gal-(1→4)-(α-Fuc-[1→3])-Glc3′-N-Acetylneuraminyl-3-fucosyllactose sodium salt

IUPAC传统名

名称和标识

数据登录号

PubChem SID

24890530162225993

CAS号

122560-33-2

MDL号

MFCD00214222

PubChem CID