CAS 1476-53-5|Albamycin|Cathomycin sodium|potassium 4-[(7-{[4-(carbamoyloxy)-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-4-hydroxy-8-methyl-2-oxochromen-3-yl)carbamoyl]-2-(3-methylbut-2-en-1-yl)b...

基本信息

化学结构

分子式

C₃₁H₃₅N₂NaO₁₁

分子量

634.60617

精确质量

634.21385423

电荷

InChI

InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+1/p-1

InChIKey

WWPRGAYLRGSOSU-UHFFFAOYSA-M

Canonic Smiles

COC1C(OC(=O)N)C(O)C(OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)[O-].[Na+]

Isomeric Smiles

[Na+].COC1C(OC(=O)N)C(O)C(Oc2c(C)c3c(cc2)c(O)c(NC(=O)c2cc(CC=C(C)C)c([O-])cc2)c(=O)o3)OC1(C)C

计算属性

JChem

Acid pKa

6.9646654

质子受体

质子供体

LogD (pH = 5.5)

3.249165

LogD (pH = 7.4)

2.6537719

Log P

3.263811

摩尔折射率

168.7945

极化性

60.387146

极化表面积

198.93

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

AlbamycinCathomycin sodiumNOVOBIOCIN

IUPAC传统名

potassium 4-[(7-{[4-(carbamoyloxy)-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-4-hydroxy-8-methyl-2-oxochromen-3-yl)carbamoyl]-2-(3-methylbut-2-en-1-yl)benzenolate

IUPAC标准名

sodium 4-[(7-{[4-(carbamoyloxy)-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl]-2-(3-methylbut-2-en-1-yl)benzen-1-olate

名称和标识

数据登录号

EC号

CAS号

PubChem CID

PubChem SID

数据登录号

化合物性质