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Clarithromycin
CAS: 81103-11-9 | C38H69NO13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81103-11-9
Molecular Formula:
C38H69NO13
Molecular Mass:
747.96 g/mol
Names and Synonyms:
Clarithromycin
Erythromycin, 6-O-methyl-
Oxacyclotetradecane, erythromycin deriv.
6-O-Methylerythromycin
A 56268
Antibiotic TE 31
Antibiotic A 56268
6-O-Methylerythromycin A
Clarithromycin
TE 031
Biaxin
Klacid
Fromilid
Kelamycin
Clamicin
Veclam
Klaricid
Naxy
Zeclar
Macladin
Clathromycin
Abbott 56268
Claris
Fascar
Crixan
Clarithro
Claric
BIAXIN XL
Clarith
Claritek
Klaribac
Klarithran MR
CRIXAN OD
Klarimix
Klabax
Claridar
CLARIPEN
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)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChI:
InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
Key Properties
Melting Point
220 °C (decomp)
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 747.96 g/mol | CAS Common Chemistry |
| 747.9640000000002 g/mol | RDKit | |
| 747.476891268 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(OC)(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/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AGOYDEPGAOXOCK-KCBOHYOISA-N | CAS Common Chemistry |
| Melting Point | 220 °C (decomp) | CAS Common Chemistry |
| Name | Clarithromycin | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 182.91 Ų | RDKit |
| LogP | 2.439700000000004 | RDKit |
| Molar Refractivity | 191.0481999999994 | RDKit |
