chempirical

Erythromycin thiocyanate

C38H68N2O13SCAS 7704-67-8793.02 g/mol

Open in Covalent MOL file
OOOOOHOOONOHOHOHOHONSH
AcetalAlcoholEsterEtherKetoneLactoneNitrileTertiary amineThiol

Properties

Molecular formula
C38H68N2O13S
Molar mass
793.02 g/mol
Exact mass
792.4442 Da
Melting point
166–167 °C
logP
2.18Crippen estimate
Polar surface area
217.7 Ų
H-bond donors / acceptors
6 / 16
Rotatable bonds
7
Stereocentres
R, R, S, R, R, S, S, S, R, S, R, S, R, R, R, R, R, Sin SMILES atom order

Identifiers

CAS number
7704-67-8
SMILES
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.N#CS
InChIKey
WVRRTEYLDPNZHR-YZPBMOCRSA-N
InChI
InChI=1S/C37H67NO13.CHNS/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;2-1-3/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3H/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • Erythromycin, thiocyanate (salt)
  • Thiocyanic acid, compd. with erythromycin (1:1)
  • Oxacyclotetradecane, erythromycin deriv.
  • Gallimycin 10
  • Gallimycin 50
  • Erytrovet
  • Pro-gallimycin 10
  • Bactenix V 300
  • Erythrocin thiocyanate

Work with Erythromycin thiocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Erythromycin114-07-891 % similar Clarithromycin81103-11-984 % similar Erythromycin stearate643-22-180 % similar Erythromycin A oxime13127-18-978 % similar Erythromycin A 11,12-carbonate55224-05-074 % similar Erythromycin ethyl succinate1264-62-674 % similar Erythromycin lactobionate3847-29-873 % similar 9-Deoxo-9A-aza-9A-homoerythromycin A76801-85-972 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook