ChemSpider 2D Image | Roxithromycin | C41H76N2O15

Roxithromycin

  • Molecular FormulaC41H76N2O15
  • Average mass837.047 Da
  • Monoisotopic mass836.524597 Da
  • ChemSpider ID5291557
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 18 defined stereocentres


More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimeth yltetrahydro-2H-pyran-2-yl]oxy}-10-{[(2-methoxyethoxy)methoxy]imino}-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-on [German] [ACD/IUPAC Name]
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimeth yltetrahydro-2H-pyran-2-yl]oxy}-10-{[(2-methoxyethoxy)methoxy]imino}-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one [ACD/IUPAC Name]
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Diméthylamino)-3-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-14-éthyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-méthoxy-4,6-diméth yltétrahydro-2H-pyran-2-yl]oxy}-10-{[(2-méthoxyéthoxy)méthoxy]imino}-3,5,7,9,11,13-hexaméthyloxacyclotétradécan-2-one [French] [ACD/IUPAC Name]
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-10-{[(2-methoxyethoxy)methoxy]imino}-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-10-{[(2-methoxyethoxy)methoxy]imino}-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one (non-preferred name)
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-10-{[(2-methoxyethoxy)methoxy]imino}-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one (non-preferred name)
(E)-roxithromycin
21KOF230FA
5815
9-(2',5'-Dioxahexyloxyimino)erythromycin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RU 28965 [DBID]
RU 965 [DBID]
AIDS007340 [DBID]
AIDS-007340 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      J01FA06 Wikidata Q424037
    • Chemical Class:

      A major geometrical isomer of roxithromycin. ChEBI CHEBI:48935
    • Compound Source:

      semisynthetic; RU-28965, RU-965 Microsource [01503276]
    • Bio Activity:

      Antibacterial MedChem Express HY-B0435
      Anti-infection MedChem Express HY-B0435
      Anti-infection; MedChem Express HY-B0435
      Roxithromycin is a semi-synthetic macrolide antibiotic. MedChem Express
      Roxithromycin is a semi-synthetic macrolide antibiotic.; Target: Antibacterial; Roxithromycin is a semi-synthetic macrolide antibiotic. MedChem Express HY-B0435
      Roxithromycin is a semi-synthetic macrolide antibiotic.;Target: AntibacterialRoxithromycin is a semi-synthetic macrolide antibiotic. It is used to treat respiratory tract, urinary and soft tissue infections. Roxithromycin is derived from erythromycin, containing the same 14-membered lactone ring. Roxithromycin prevents bacteria from growing, by interfering with their protein synthesis. Roxithromycin binds to the subunit 50S of the bacterial ribosome, and thus inhibits the translocation of peptides. Roxithromycin has similar antimicrobial spectrum as erythromycin, but is more effective against certain gram-negative bacteria, particularly Legionella pneumophila. From Wikipedia. MedChem Express HY-B0435

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 864.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.8±6.0 kJ/mol
Flash Point: 476.7±37.1 °C
Index of Refraction: 1.535
Molar Refractivity: 207.5±0.5 cm3
#H bond acceptors: 17
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 7.17
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 52.67
ACD/KOC (pH 7.4): 364.76
Polar Surface Area: 217 Å2
Polarizability: 82.3±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 666.4±7.0 cm3

Click to predict properties on the Chemicalize site





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