Azithromycin dihydrate

C₃₈H₇₆N₂O₁₄CAS 117772-70-0785.03 g/mol

Open in Covalent MOL file

Acetal Alcohol Ester Ether Lactone Tertiary 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 Å²
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

Hazards

Danger

H317 May cause an allergic skin reaction89.5% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled84.2% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure15.8% of notifiers

Aggregated from 19 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P319, P321, P333+P317, P342+P316, P362+P364, P403, P501

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Azithromycin83905-01-5Anhydrous

Similar compounds

2-Desethyl-2-propylazithromycin763924-54-588 % similar Azithromycin F612069-26-884 % similar Azithromycin B307974-61-481 % 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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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