chempirical

Erythromycin A oxime

C37H68N2O13CAS 13127-18-9748.95 g/mol

Open in Covalent MOL file
OOOOOHOOONOHOHNHOHOHO
AcetalAlcoholEsterEtherLactoneOximeTertiary amine

Properties

Molecular formula
C37H68N2O13
Molar mass
748.95 g/mol
Exact mass
748.4721 Da
Melting point
184–189 °C (decomposes)
logP
2.05Crippen estimate
Polar surface area
209.4 Ų
H-bond donors / acceptors
6 / 15
Rotatable bonds
7
Stereocentres
R, R, S, R, R, S, S, S, R, S, R, S, R, R, R, S, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
13127-18-9
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(=NO)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey
KYTWXIARANQMCA-RWJQBGPGSA-N
InChI
InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/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

7 names
  • Erythromycin, 9-oxime
  • Oxacyclotetradecane, erythromycin deriv.
  • Erythromycin 9-ketoxime
  • Erythromycin oxime
  • Erythromycin A 9-oxime
  • RU 28111
  • 9-Hydroxyiminoerythromycin

Work with Erythromycin A oxime

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

Erythromycin114-07-885 % similar Roxithromycin80214-83-181 % similar Clarithromycin81103-11-979 % similar Erythromycin thiocyanate7704-67-878 % similar 9-Deoxo-9a-aza-9a-homoerythromycin A76801-85-976 % similar Azithromycin83905-01-576 % similar Erythromycin stearate643-22-175 % similar (1Z,3R,4R,5S,6R,9R,10S,11S,12R,13R,15R)-10-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-6-ethyl-4,5-dihydroxy-3,5,9,11,13,15-hexamethyl-12-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one99290-97-874 % similar

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

Elsewhere

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