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Azithromycin

CAS: 83905-01-5 | C38H72N2O12

2D Structure

3D Structure

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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.

External Resources

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

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