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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
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)-
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*)]-
(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
XZ 405
CP 62993
Azithromycin
Zithromax
Zithromac
Aruzilina
Azenil
Arzomicin
Azadose
Azitrocin
Azitromax
Aziwok
Aztrin
Setron
Tobil
Tromix
Ultreon
Zeto
Zifin
Zistic
Zitrim
Zitromax
Azimin
Azithral
Azomycin
Azomycin (macrolide)
Sumamed
9-Deoxo-9a-methyl-9a-aza-9a-homoetrythromycin A
Trozocina
N-Methyl-11-aza-10-deoxo-10-dihydroerythromycin A
XZ 450
Zythromax
Azithromycin A
Sumazid
Zi-Factor
Zithromax IV
Macrozit
Hemomycin
Aziromycin
Aziwin
Azee
Azisara
Xithron
Xithrone
Durasite
AzaSite
Zitrocin
Auricin
Auricin (polyketide antibiotic)
Sanhe
Shimen
Tridosil
Azithrocin
AZM
Macromycin
Azatril
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.9007000000000054 | RDKit |
| 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 194.1789999999994 | RDKit |
