CAS 76334-09-3|CAS 86941-06-2|N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl)tetracosanamide|1-O-(β-D-Galactopyranosyl)-N-tetracosanoyl-DL-dihydrosphingosine|N-(3-h...

基本信息

化学结构

分子式

C₄₈H₉₅NO₈

分子量

814.2698

精确质量

813.70576901

电荷

InChI

InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)

InChIKey

SNPQGCDJHZAVOB-UHFFFAOYSA-N

Canonic Smiles

CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C(CCCCCCCCCCCCCCC)O)COC1OC(CO)C(C(C1O)O)O

Isomeric Smiles

CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCCCCC)O

计算属性

JChem

Acid pKa

12.191472

质子受体

质子供体

LogD (pH = 5.5)

12.857081

LogD (pH = 7.4)

12.857076

Log P

12.857083

摩尔折射率

234.0344

极化性

94.09312

极化表面积

148.71

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

N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl)tetracosanamide

别名

1-O-(β-D-Galactopyranosyl)-N-tetracosanoyl-DL-dihydrosphingosineN-Lignoceroyldihydro-galacto-cere-brosideN-Lignoceroyldihydroglucocerebroside1-O-(β-D-Glucopyranosyl)-n-tetracosanoyl-DL-dihydrosphingosine

IUPAC传统名

N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl)tetracosanamide

名称和标识

数据登录号

PubChem SID

24896499162226938

CAS号

76334-09-386941-06-2

MDL号

MFCD00057504MFCD00070179

PubChem CID

4558205