CAS 5490-27-7|bis(dihydrostreptomycin); tris(sulfuric acid)|DIHYDROSTREPTOMYCIN SULFATE|bis(1-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hy...

General Information

Structure

Molecular Formula

C₄₂H₈₈N₁₄O₃₆S₃

Molecular Mass

1461.41532

Exact Mass

1460.46477821

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

Acid pKa

12.219626

H Acceptors

H Donor

LogD (pH = 5.5)

-14.309652

LogD (pH = 7.4)

-12.557682

Log P

-7.4748745

Molar Refractivity

150.4536

Polarizability

53.031017

Polar Surface Area

334.59

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

bis(dihydrostreptomycin); tris(sulfuric acid)

Synonyms

DIHYDROSTREPTOMYCIN SULFATE

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)

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem SID

PubChem CID

Registration numbers

Properties