Spectinomycin sulfate tetrahydrateProduct ingredient for Spectinomycin

Name
Spectinomycin sulfate tetrahydrate
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
DBSALT001629
Structure
Synonyms
Not Available
UNII
YS91P54918
CAS Number
64058-48-6
Weight
Average: 502.49
Monoisotopic: 502.167989577
Chemical Formula
C14H34N2O15S
InChI Key
OBZDRKHRQYPQDZ-SACNDDTHSA-N
InChI
InChI=1S/C14H24N2O7.H2O4S.4H2O/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;1-5(2,3)4;;;;/h5,7-13,15-16,18-20H,4H2,1-3H3;(H2,1,2,3,4);4*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 sulfuric acid tetrahydrate
SMILES
O.O.O.O.OS(O)(=O)=O.CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O
ChemSpider
58304
Predicted Properties
PropertyValueSource
Water Solubility150.0 mg/mLALOGPS
logP-1.4ALOGPS
logP-2.2Chemaxon
logS-0.35ALOGPS
pKa (Strongest Acidic)8.5Chemaxon
pKa (Strongest Basic)9.17Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area129.51 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity75.44 m3·mol-1Chemaxon
Polarizability33.38 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon