chempirical

Dirithromycin

C42H78N2O14CAS 62013-04-1835.09 g/mol

Open in Covalent MOL file
OOOOOHOOONOHOHNHOOOHO
AcetalAlcoholEsterEtherLactoneSecondary amineTertiary amine

Properties

Molecular formula
C42H78N2O14
Molar mass
835.09 g/mol
Exact mass
834.5453 Da
Melting point
186–189 °C (decomposes)
logP
2.20Crippen estimate
Polar surface area
196.3 Ų
H-bond donors / acceptors
5 / 16
Rotatable bonds
12
Stereocentres
R, R, S, R, R, S, S, S, R, S, R, S, R, R, R, S, R, R, S, Rin SMILES atom order

Identifiers

CAS number
62013-04-1
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@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O
InChIKey
WLOHNSSYAXHWNR-DWIOZXRMSA-N
InChI
InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1

Weigh it out

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

Names and synonyms

13 names · show all
  • 4,16-Dioxa-14-azabicyclo[11.3.1]heptadecan-5-one, 7-[(2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-9-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-
  • Erythromycin, 9-deoxo-11-deoxy-9,11-[imino[2-(2-methoxyethoxy)ethylidene]oxy]-, [9S(R)]-
  • 4,16-Dioxa-14-azabicyclo[11.3.1]heptadecane, erythromycin deriv.
  • (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-7-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-9-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one
  • Antibiotic AS-E 136
  • LY 237216
  • ASE 136
  • Dirythromycin
  • KT 237216
  • Dynabac
  • Valodin
  • Noriclan
  • Nortron

Work with Dirithromycin

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

Roxithromycin80214-83-172 % similar Erythromycin114-07-870 % similar 9-Deoxo-9A-aza-9A-homoerythromycin A76801-85-970 % similar Azithromycin83905-01-570 % similar Gamithromycin145435-72-970 % similar Erythromycin A oxime13127-18-969 % similar Azithromycin dihydrate117772-70-068 % similar Erythromycin thiocyanate7704-67-866 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook