bis(1-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine); tris(sulfuric acid)

• ChemBase ID: 102159
• Molecular Formular: C42H88N14O36S3
• Molecular Mass: 1461.41532
• Monoisotopic Mass: 1460.46477821
• SMILES: CNC1C(O)C(O)C(CO)OC1OC1C(OC(C)C1(O)CO)OC1C(O)C(O)C(NC(=N)N)C(O)C1NC(=N)N.CNC1C(O)C(O)C(CO)OC1OC1C(OC(C)C1(O)CO)OC1C(O)C(O)C(NC(=N)N)C(O)C1NC(=N)N.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OCC1OC(OC2C(OC3C(O)C(O)C(C(C3NC(=N)N)O)NC(=N)N)OC(C2(O)CO)C)C(C(C1O)O)NC.OCC1OC(OC2C(OC3C(O)C(O)C(C(C3NC(=N)N)O)NC(=N)N)OC(C2(O)CO)C)C(C(C1O)O)NC
• InChI: InChI=1S/2C21H41N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)
• InChIKey: CZWJCQXZZJHHRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine); tris(sulfuric acid)
• IUPAC Traditional name: bis(dihydrostreptomycin); tris(sulfuric acid)
• Synonyms: DIHYDROSTREPTOMYCIN SULFATE

Database IDs

• CAS Number: 5490-27-7
• EC Number: 226-823-7
• PubChem SID: 162089546
• PubChem CID: 44134677

CALCULATED PROPERTIES

• Acid pKa: 12.219626
• H Acceptors: 19
• H Donor: 15
• LogD (pH = 5.5): -14.309652
• LogD (pH = 7.4): -12.557682
• Log P: -7.4748745
• Molar Refractivity: 150.4536 cm^3
• Polarizability: 53.031017 Å^3
• Polar Surface Area: 334.59 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: WK2236000

DETAILS

MP Biomedicals - 02194528

Cell Culture Reagent
Each mg. of Dihydro<->streptomycin Sulfate contains 650 μg/mg minimum of Dihydrostreptomycin
Crystalline

MP Biomedicals - 02100405

Each mg. of Dihydrostreptomycin Sulfate contains 650 μg/mg minimum of Dihydrostreptomycin
Crystalline