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Molecule
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 Mass
- 749.00 g/mol
Identifiers
CAS Registry Number
83905-01-5
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 Key
MQTOSJVFKKJCRP-BICOPXKESA-N
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
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 749.00 g/mol | CAS Common Chemistry |
| 748.9960000000001 g/mol | RDKit | |
| 748.996 g/mol | RDKit | |
| Canonical SMILES | 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 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=MQTOSJVFKKJCRP-BICOPXKESA-N | CAS Common Chemistry |
| Melting Point | 113-115 °C | CAS Common Chemistry |
| Name | Azithromycin | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 180.08 Ų | RDKit |
| 179.62 Ų | chempirical lib | |
| LogP | 1.9007000000000054 | RDKit |
| 1.9007 | RDKit | |
| Molar Refractivity | 194.1789999999994 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9737 | RDKit |
| 0.97 | chempirical lib | |
| Exact Mass | 748.5085257439999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 749.00 g/mol. Edit any field — others recompute live.
