Spectinomycin hydrochloride pentahydrateProduct ingredient for Spectinomycin
- Name
- Spectinomycin hydrochloride pentahydrate
- Drug Entry
- Spectinomycin
An antibiotic produced by Streptomyces spectabilis. It is active against gram-negative bacteria and used for the treatment of gonorrhea.
- Accession Number
- DBSALT001637
- Structure
Structure for Spectinomycin hydrochloride pentahydrate (DBSALT001637)
- Synonyms
- Spectinomycin HCl pentahydrate / Spectinomycin hydrochloride / Spectinomycin hydrochloride hydrate
- UNII
- HWT06H303Z
- CAS Number
- 22189-32-8
- Weight
- Average: 495.34
Monoisotopic: 494.16453 - Chemical Formula
- C14H36Cl2N2O12
- InChI Key
- DCHJOVNPPSBWHK-UXXUFHFZSA-N
- InChI
- InChI=1S/C14H24N2O7.2ClH.5H2O/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;5*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;;;/m1......./s1
- 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 pentahydrate dihydrochloride
- SMILES
- O.O.O.O.O.Cl.Cl.[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2
- External Links
- ChemSpider
- 28734
- ChEBI
- 9217
- ChEMBL
- CHEMBL3989571
- Predicted Properties
Property Value Source Water Solubility 150.0 mg/mL ALOGPS logP -1.4 ALOGPS logP -2.2 Chemaxon logS -0.35 ALOGPS pKa (Strongest Acidic) 8.53 Chemaxon pKa (Strongest Basic) 9.23 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 129.51 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 75.44 m3·mol-1 Chemaxon Polarizability 33.37 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon