CAS 21736-83-4|Spectinomycin hydrochloride|spectinomycin dihydrochloride|(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetr...

基本信息

化学结构

分子式

C₁₄H₂₆Cl₂N₂O₇

分子量

405.27144

精确质量

404.11170654

电荷

InChI

InChI=1S/C14H24N2O7.2ClH/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;/m1../s1

InChIKey

FOGDPGQSHLLYIK-XYQGXRRISA-N

Canonic Smiles

CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@H]([C@H]1O)NC)O.Cl.Cl

Isomeric Smiles

[C@H]1([C@@H]([C@@H]([C@@H]2[C@@H]([C@H]1O)O[C@H]1[C@@](O2)(C(=O)C[C@H](O1)C)O)NC)O)NC.Cl.Cl

计算属性

JChem

LogD (pH = 7.4)

-3.18

LogD (pH = 5.5)

-5.71

Log P

-2.24

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

9.23

极化表面积

129.51

极化性

33.39

摩尔折射率

75.44

LOG S

-0.85

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

Spectinomycin hydrochloride(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one dihydrochlorideSpectinomycin hydrochloride anhydrousSpectinomycin hydrochlorideSpectinomycin dihydrochloridespectinomycin dihydrochlorideSpectinomycin HCl

IUPAC传统名

spectinomycin dihydrochloride prospec dihydrochloride (1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one dihydrochloride

IUPAC标准名

(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one dihydrochloride (1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0³,⁸]tetradecan-7-one dihydrochloride (1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0³,⁸]tetradecan-7-one dihydrochloride

名称和标识

数据登录号

PubChem CID

PubChem SID

CAS号

MDL号

CHEMBL

SureChEMBL数据库

PubMed文献链接

4263096297743842358091241842171057742636934270858

CHEBI ID

CompTox数据库

维基百科标题

专利号

DrugBank ID

ACToR数据库

KEGG ID

Reaxys Registry

数据登录号

化合物性质

产品相关信息

成盐信息

hydrochloride

纯度

95%

安全信息

保存条件

-20°C

理化性质

疏水性(logP)

-2.878

熔点

210 - 212°C

化合物性质

分子相关蛋白质

暂无数据

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分子图谱

暂无数据

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描述信息

Selleck Chemicals

S2510

Research Area: Infection
Biological Activity:
Spectinomycin hydrochloride is a new parenteral antibiotic prepared from Streptomyces spectabilis. Spectinomycin (HCl) is structurally related to aminoglycosides. Spectinomycin lacks amino sugar and glycosidic bonds. Spectinomycin has moderate antibacterial activity against many gram positive and gram negative bacteria but Spectinomycin (HCl) is especially effective against Niesseria gonorrhoeae. [1][2]

ChEBI

CHEBI:9216

A hydrochloride obtained by combining spectinomycin with two molar equivalents of hydrochloric acid. An antibiotic that is active against gram-negative bacteria and used (as its pentahydrate) to treat gonorrhea.

描述信息

参考文献

PubChem文献

数据源提供

• http://en.wikipedia.org/wiki/Spectinomycin

参考文献

生物活性

PubChem BioAssay

生物活性

导航

基本信息

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