CAS 5490-27-7|bis(dihydrostreptomycin); tris(sulfuric acid)|DIHYDROSTREPTOMYCIN SULFATE|bis(1-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hy...

基本信息

化学结构

分子式

C₄₂H₈₈N₁₄O₃₆S₃

分子量

1461.41532

精确质量

1460.46477821

电荷

InChI

InChI=1S/2C21H41N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)

InChIKey

CZWJCQXZZJHHRH-UHFFFAOYSA-N

Canonic Smiles

OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OCC1OC(OC2C(OC3C(O)C(O)C(C(C3NC(=N)N)O)NC(=N)N)OC(C2(O)CO)C)C(C(C1O)O)NC.OCC1OC(OC2C(OC3C(O)C(O)C(C(C3NC(=N)N)O)NC(=N)N)OC(C2(O)CO)C)C(C(C1O)O)NC

Isomeric Smiles

CNC1C(O)C(O)C(CO)OC1OC1C(OC(C)C1(O)CO)OC1C(O)C(O)C(NC(=N)N)C(O)C1NC(=N)N.CNC1C(O)C(O)C(CO)OC1OC1C(OC(C)C1(O)CO)OC1C(O)C(O)C(NC(=N)N)C(O)C1NC(=N)N.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O

计算属性

JChem

Acid pKa

12.219626

质子受体

质子供体

LogD (pH = 5.5)

-14.309652

LogD (pH = 7.4)

-12.557682

Log P

-7.4748745

摩尔折射率

150.4536

极化性

53.031017

极化表面积

334.59

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

bis(dihydrostreptomycin); tris(sulfuric acid)

别名

DIHYDROSTREPTOMYCIN SULFATE

IUPAC标准名

bis(1-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine); tris(sulfuric acid)

名称和标识

数据登录号

CAS号

EC号

PubChem SID

PubChem CID

数据登录号

化合物性质