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

• ChemBase ID: 103529
• Molecular Formular: C14H36Cl2N2O12
• Molecular Mass: 495.34784
• Monoisotopic Mass: 494.16452996
• SMILES: O.O.O.O.O.Cl.Cl.CNC1C(O)C(NC)C2OC3(O)C(OC(C)CC3=O)OC2C1O
• Canonical SMILES: CNC1C(O)C2OC3OC(C)CC(=O)C3(OC2C(C1O)NC)O.O.O.O.O.O.Cl.Cl
• 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
• InChIKey: DCHJOVNPPSBWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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
• IUPAC Traditional name: @spectinomycin pentahydrate dihydrochloride
• Synonyms: U18409AE; Actinospectacin, M141; SPECTINOMYCIN; SPECTINOMYCIN DIHYDROCHLORIDE PENTAHYDRATE

Database IDs

• CAS Number: 22189-32-8
• EC Number: 244-554-3
• PubChem SID: 162103009
• PubChem CID: 21835941

CALCULATED PROPERTIES

• Acid pKa: 8.576982
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -5.963829
• LogD (pH = 7.4): -3.421742
• Log P: -2.3693373
• Molar Refractivity: 75.4362 cm^3
• Polarizability: 31.587643 Å^3
• Polar Surface Area: 129.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-207°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: WG7400000

DETAILS

MP Biomedicals - 02194540

From Streptomyces sp. Cell Culture Reagent
Dihydrochloride
White to pale buff crystalline powder
Water soluble antibiotic

MP Biomedicals - 02152067

Pentahydrate
From Streptomyces Sp.
Dihydrochloride
White to pale buff crystalline powder
Water soluble antibiotic