Kitasamycin tartrateProduct ingredient for Kitasamycin

Name
Kitasamycin tartrate
Drug Entry
Kitasamycin

Kitasamycin is a macrolide antibiotic derived from Streptomyces kitasatoensis.

Accession Number
DBSALT001604
Structure
Thumb
Synonyms
Leucomycin tartrate
UNII
IPN75MD9DR
CAS Number
37280-56-1
Weight
Average: 849.965
Monoisotopic: 849.435814321
Chemical Formula
C40H67NO18
InChI Key
LCDBILLRZFJKMN-RKYMYSRXSA-N
InChI
InChI=1S/C36H61NO12.C4H6O6/c1-20-17-24(15-16-38)32(33(44-9)26(40)18-27(41)45-21(2)13-11-10-12-14-25(20)39)49-35-30(42)29(37(7)8)31(22(3)47-35)48-28-19-36(5,6)34(43)23(4)46-28;5-1(3(7)8)2(6)4(9)10/h10-12,14,16,20-26,28-35,39-40,42-43H,13,15,17-19H2,1-9H3;1-2,5-6H,(H,7,8)(H,9,10)/b11-10+,14-12+;/t20-,21-,22-,23-,24+,25+,26-,28-,29-,30-,31-,32+,33+,34-,35+;/m1./s1
IUPAC Name
2,3-dihydroxybutanedioic acid; 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-{[(2R,5S,6R)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILES
OC(C(O)C(O)=O)C(O)=O.CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2CC(C)(C)[C@H](O)[C@@H](C)O2)[C@@H]([C@H]1O)N(C)C
External Links
ChemSpider
21250872
Predicted Properties
PropertyValueSource
Water Solubility0.238 mg/mLALOGPS
logP2.38ALOGPS
logP2.07ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)12.68ChemAxon
pKa (Strongest Basic)7.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area173.68 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity182.39 m3·mol-1ChemAxon
Polarizability76.16 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon