ChemSpider 2D Image | Concanamycin A | C46H75NO14

Concanamycin A

  • Molecular FormulaC46H75NO14
  • Average mass866.086 Da
  • Monoisotopic mass865.518738 Da
  • ChemSpider ID4942642

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(5R)-3-O-(4-O-Carbamoyl-2,6-dideoxy-β-D-arabino-hexopyranosyl)-2,4-dideoxy-1-C-{(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl- 18-oxooxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxy-2-pentanyl}-4-methyl-5-[(1E)-1-propen-1-yl]-α-D-threo-pentopyranose [ACD/IUPAC Name]
(5R)-3-O-(4-O-Carbamoyl-2,6-dideoxy-β-D-arabino-hexopyranosyl)-2,4-dideoxy-1-C-{(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-4-methyl-5-[(1E)-prop-1-en-1-yl]-α-D-threo-pentopyranose
(5R)-3-O-(4-O-Carbamoyl-2,6-didesoxy-β-D-arabino-hexopyranosyl)-2,4-didesoxy-1-C-{(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethy l-18-oxooxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxy-2-pentanyl}-4-methyl-5-[(1E)-1-propen-1-yl]-α-D-threo-pentopyranose [German] [ACD/IUPAC Name]
(5R)-3-O-(4-O-Carbamoyl-2,6-didésoxy-β-D-arabino-hexopyranosyl)-2,4-didésoxy-1-C-{(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-éthyl-10,12-dihydroxy-3,17-diméthoxy-7,9,13,15-tétraméthy l-18-oxooxacyclooctadéca-4,6,14,16-tétraén-2-yl]-3-hydroxy-2-pentanyl}-4-méthyl-5-[(1E)-1-propén-1-yl]-α-D-thréo-pentopyranose [French] [ACD/IUPAC Name]
80890-47-7 [RN]
Concanamycin A
α-D-threo-Pentopyranose, 3-O-[4-O-(aminocarbonyl)-2,6-dideoxy-β-D-arabino-hexopyranosyl]-2,4-dideoxy-1-C-[(1S,2R,3S)-3-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-di methoxy-7,9,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6,14,16-tetraen-2-yl]-2-hydroxy-1-methylbutyl]-4-methyl-5-C-[(1E)-1-propen-1-yl]-, (5R)- [ACD/Index Name]
α-D-threo-Pentopyranose, 3-O-[4-O-(aminocarbonyl)-2,6-dideoxy-β-D-arabino-hexopyranosyl]-2,4-dideoxy-1-C-[(1S,2R,3S)-3-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6,14,16-tetraen-2-yl]-2-hydroxy-1-methylbutyl]-4-methyl-5-C-[(1E)-1-propen-1-yl]-, (5R)-
(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(1S,2R,3S)-3-[(2R,4R,5S,6R)-4-[[4-O-(Aminocarbonyl)-2,6-dideoxy-b-D-arabino-hexopyranosyl]oxy]tetrahydro-2-hydroxy-5-methyl-6-(1E)-1-propenyl-2H-pyran-2-yl]-2-hydroxy-1-methylbutyl]-9-ethyl-8,10-dihydroxy-3,17-
[80890-47-7] [RN]
More...

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

UN3462 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A concanamycin in which the lactone ring contains 4 double bonds and is substituted by 4 methyl groups, 2 hydroxy groups, 2 methoxy groups and an ethyl group. ChEBI CHEBI:73167

    • Bio Activity:

      ATPase Tocris Bioscience 2656
      ATPases/GTPases Tocris Bioscience 2656
      Enzymes Tocris Bioscience 2656
      H+-ATPase (vacuolar) inhibitor Tocris Bioscience 2656
      Specific inhibitor of V-type (vacuolar) H+-ATPase that displays > 2000-fold selectivity over other H+-ATPases (IC50 values are 9.2, > 20000, > 20000 and > 20000 nM for yeast V-type, F-type, P-type H+- ATPases and porcine P-type Na+,K+-ATPase respectively). Blocks cell surface expression of virus envelope glycoproteins without affecting synthesis and exhibits cytotoxicity in several cell lines. Tocris Bioscience 2656
      Specific inhibitor of V-type (vacuolar) H+-ATPase that displays > 2000-fold selectivity over other H+-ATPases (IC50 values are 9.2, > 20000, > 20000 and > 20000 nM for yeast V-type, F-type, P-type H+-ATPases and porcine P-type Na+,K+-ATPase respectively). Blocks cell surface expression of virus envelope glycoproteins without affecting synthesis and exhibits cytotoxicity in several cell lines. Tocris Bioscience 2656

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 966.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 159.6±6.0 kJ/mol
Flash Point: 538.3±34.3 °C
Index of Refraction: 1.555
Molar Refractivity: 231.1±0.4 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 948.40
ACD/KOC (pH 5.5): 4704.68
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 948.39
ACD/KOC (pH 7.4): 4704.62
Polar Surface Area: 226 Å2
Polarizability: 91.6±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 720.6±5.0 cm3

Click to predict properties on the Chemicalize site


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