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Molecule

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

Identifiers

CAS Registry Number

81103-11-9

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 Key

AGOYDEPGAOXOCK-KCBOHYOISA-N

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

Names and Synonyms

  • Clarithromycin Synonym
  • Erythromycin, 6-O-methyl- Synonym
  • Oxacyclotetradecane, erythromycin deriv. Synonym
  • 6-O-Methylerythromycin Synonym
  • A 56268 Synonym
  • Antibiotic TE 31 Synonym
  • Antibiotic A 56268 Synonym
  • 6-O-Methylerythromycin A Synonym
  • Clarithromycin Synonym
  • TE 031 Synonym
  • Biaxin Synonym
  • Klacid Synonym
  • Fromilid Synonym
  • Kelamycin Synonym
  • Clamicin Synonym
  • Veclam Synonym
  • Klaricid Synonym
  • Naxy Synonym
  • Zeclar Synonym
  • Macladin Synonym
  • Clathromycin Synonym
  • Abbott 56268 Synonym
  • Claris Synonym
  • Fascar Synonym
  • Crixan Synonym
  • Clarithro Synonym
  • Claric Synonym
  • BIAXIN XL Synonym
  • Clarith Synonym
  • Claritek Synonym
  • Klaribac Synonym
  • Klarithran MR Synonym
  • CRIXAN OD Synonym
  • Klarimix Synonym
  • Klabax Synonym
  • Claridar Synonym
  • CLARIPEN Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 747.96 g/mol CAS Common Chemistry
747.9640000000002 g/mol RDKit
747.964 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
182.68 Ų chempirical lib
LogP 2.439700000000004 RDKit
2.4397 RDKit
Molar Refractivity 191.0481999999994 cm³/mol RDKit
Ring Count 3 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.9474 RDKit
0.95 chempirical lib
Exact Mass 747.476891268 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration 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 = 747.96 g/mol. Edit any field — others recompute live.

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