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...

General Information

Structure

Molecular Formula

C₁₄H₂₆Cl₂N₂O₇

Molecular Mass

405.27144

Exact Mass

404.11170654

Charge

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

Calculated Properties

JChem

LogD (pH = 7.4)

-3.18

LogD (pH = 5.5)

-5.71

Log P

-2.24

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

9.23

Polar Surface Area

129.51

Polarizability

33.39

Molar Refractivity

75.44

LOG S

-0.85

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

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 Traditional name

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 name

(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

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number

PubMed Citation Links

4270858297743842630961241842171057742358094263693

CHEBI ID

SureChEMBL Database

DrugBank ID

Patent number

CHEMBL

Reaxys Registry

Wikipedia Title

ACToR Database

KEGG ID

CompTox Database

Registration numbers

Properties

Product Information

Salt Data

hydrochloride

Purity

95%

Safety Information

Storage Condition

-20°C

Physical Property

Hydrophobicity(logP)

-2.878

Melting Point

210 - 212°C

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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.

Molecule Details

References

PubChem Literature

From Data Sources

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

References

Bioactivity

PubChem BioAssay

Bioactivity

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