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Azithromycin
CAS: 83905-01-5 | C38H72N2O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83905-01-5
Molecular Formula:
C38H72N2O12
Molecular Weight:
748.9960000000001 g/mol
Names and Synonyms:
Azithromycin
Synonym
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]-, (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-
Synonym
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]-, [2R-(2R*,3S*,4R*,5R*,8R*,10R*,11R*,12S*,13S*,14R*)]-
Synonym
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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]-1-oxa-6-azacyclopentadecan-15-one
Synonym
XZ 405
Synonym
CP 62993
Synonym
Azithromycin
Synonym
Zithromax
Synonym
Zithromac
Synonym
Aruzilina
Synonym
Azenil
Synonym
Arzomicin
Synonym
Azadose
Synonym
Azitrocin
Synonym
Azitromax
Synonym
Aziwok
Synonym
Aztrin
Synonym
Setron
Synonym
Tobil
Synonym
Tromix
Synonym
Ultreon
Synonym
Zeto
Synonym
Zifin
Synonym
Zistic
Synonym
Zitrim
Synonym
Zitromax
Synonym
Azimin
Synonym
Azithral
Synonym
Azomycin
Synonym
Azomycin (macrolide)
Synonym
Sumamed
Synonym
9-Deoxo-9a-methyl-9a-aza-9a-homoetrythromycin A
Synonym
Trozocina
Synonym
N-Methyl-11-aza-10-deoxo-10-dihydroerythromycin A
Synonym
XZ 450
Synonym
Zythromax
Synonym
Azithromycin A
Synonym
Sumazid
Synonym
Zi-Factor
Synonym
Zithromax IV
Synonym
Macrozit
Synonym
Hemomycin
Synonym
Aziromycin
Synonym
Aziwin
Synonym
Azee
Synonym
Azisara
Synonym
Xithron
Synonym
Xithrone
Synonym
Durasite
Synonym
AzaSite
Synonym
Zitrocin
Synonym
Auricin
Synonym
Auricin (polyketide antibiotic)
Synonym
Sanhe
Synonym
Shimen
Synonym
Tridosil
Synonym
Azithrocin
Synonym
AZM
Synonym
Macromycin
Synonym
Azatril
Synonym
Identifiers:
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
InChI:
InChI=1S/C38H72N2O12/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/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 749.00 g/mol | Legacy Database |
| cas-canonical-smile | O=C1OC(CC)C(O)(C)C(O)C(N(C)CC(C)CC(O)(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)C(OC3OC(C)C(O)C(OC)(C)C3)C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C38H72N2O12/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/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=MQTOSJVFKKJCRP-BICOPXKESA-N None | Legacy Database |
| cas-melting-point | 113-115 °C None | Legacy Database |
| cas-name | Azithromycin None | Legacy Database |
| LogP | 1.9007000000000054 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 748.9960000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 748.5085257439999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 52 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 14 count | RDKit |
| Hydrogen Bond Donors | 5 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 7 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 180.08 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 194.1789999999994 | RDKit |