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Molecule

Roxithromycin

CAS: 80214-83-1 · C41H76N2O15

2D Structure

3D Structure

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Basic Information

CAS Registry Number
80214-83-1
Molecular Formula
C41H76N2O15
Molecular Mass
837.06 g/mol

Identifiers

CAS Registry Number

80214-83-1

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)/C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O

InChI Key

RXZBMPWDPOLZGW-XMRMVWPWSA-N

InChI

InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1

Names and Synonyms

  • Roxithromycin Synonym
  • Roxid Synonym
  • Erythromycin, 9-[O-[(2-methoxyethoxy)methyl]oxime], (9E)- Synonym
  • Oxacyclotetradecane, erythromycin deriv. Synonym
  • RU 28965 Synonym
  • Roxithromycin Synonym
  • Rulid Synonym
  • Roxithromycin A Synonym
  • Surlid Synonym
  • Rotramin Synonym
  • Assoral Synonym
  • Claramid Synonym
  • Overal Synonym
  • Forilin Synonym
  • Rossitrol Synonym
  • RU 965 Synonym
  • Brilid Synonym
  • Roxeptin Synonym
  • Roxxibid Synonym
  • Roxibest-A Synonym
  • Roxid-M Synonym
  • Roxacin Synonym
  • Xthrocin Synonym
  • Roxl 150 Synonym
  • Roxo Synonym
  • Rulide Synonym
  • Biaxsig Synonym
  • Roxar Synonym
  • Roximycin Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 837.06 g/mol CAS Common Chemistry
837.058 g/mol RDKit
Canonical SMILES O=C1OC(CC)C(O)(C)C(O)C(C(=NOCOCCOC)C(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/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CAS Common Chemistry
InChI Key InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N CAS Common Chemistry
Melting Point 122-126 °C CAS Common Chemistry
Name Roxithromycin CAS Common Chemistry
Heavy Atom Count 58 RDKit
Hydrogen Bond Acceptors 17 RDKit
Hydrogen Bond Donors 5 RDKit
Rotatable Bonds 13 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 216.88999999999996 Ų RDKit
216.89 Ų RDKit
216.66 Ų chempirical lib
LogP 2.2096000000000076 RDKit
2.2096 RDKit
Molar Refractivity 212.46599999999918 cm³/mol RDKit
Ring Count 3 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.9512 RDKit
0.95 chempirical lib
Exact Mass 836.524569732 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 = 837.06 g/mol. Edit any field — others recompute live.

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