chempirical

Azithromycin dihydrate

C38H76N2O14CAS 117772-70-0785.03 g/mol

Open in Covalent MOL file
OOOOOHOOONOHOHNHOHOH2OH2O
AcetalAlcoholEsterEtherLactoneTertiary amine

Properties

Molecular formula
C38H76N2O14
Molar mass
785.03 g/mol
Exact mass
784.5297 Da
logP
0.25Crippen estimate
Polar surface area
243.1 Ų
H-bond donors / acceptors
5 / 14
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
117772-70-0
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)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.O.O
InChIKey
SRMPHJKQVUDLQE-KUJJYQHYSA-N
InChI
InChI=1S/C38H72N2O12.2H2O/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;;/h20-33,35,41-43,45-46H,15-19H2,1-14H3;2*1H2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-;;/m1../s1

Weigh it out

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

Names and synonyms

4 names
  • 1-Oxa-6-azacyclopentadecan-15-one, 13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, dihydrate, (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-
  • 1-Oxa-6-azacyclopentadecan-15-one, 13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, dihydrate, [2R-(2R*,3S*,4R*,5R*,8R*,10R*,11R*,12S*,13S*,14R*)]-
  • Zithrokan
  • Azrolid

Work with Azithromycin dihydrate

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

Azithromycin83905-01-597 % similar Azithromycin F612069-26-884 % similar 9-Deoxo-9A-aza-9A-homoerythromycin A76801-85-979 % similar Erythromycin114-07-876 % similar Erythromycin A oxime13127-18-974 % similar Gamithromycin145435-72-972 % similar Clarithromycin81103-11-972 % similar Erythromycin thiocyanate7704-67-870 % similar

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

Elsewhere

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