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

• ChemBase ID: 105179
• Molecular Formular: C14H26N2O11S
• Molecular Mass: 430.42804
• Monoisotopic Mass: 430.12573066
• SMILES: CNC1C(O)C(NC)C2OC3(O)C(OC(C)CC3=O)OC2C1O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.CNC1C(O)C2OC3OC(C)CC(=O)C3(OC2C(C1O)NC)O
• InChI: InChI=1S/C14H24N2O7.H2O4S/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)
• InChIKey: XGBFWQUQYQIFLB-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; sulfuric acid
• IUPAC Traditional name: @spectinomycin; sulfuric acid
• Synonyms: U 18409E, antibiotic; SPECTINOMYCIN SULFATE

Database IDs

• PubChem SID: 162105879
• PubChem CID: 22568556

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: 192-196°C

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02158993

Sulfate
Purity: 98%