ChemSpider 2D Image | Gentamicin C1a | C19H39N5O7

Gentamicin C1a

  • Molecular FormulaC19H39N5O7
  • Average mass449.542 Da
  • Monoisotopic mass449.284943 Da
  • ChemSpider ID65329
  • defined stereocentres - 12 of 12 defined stereocentres


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

Gentamicin C1a
Gentamycin C1a
(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-b-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-a-D-erythro-hexopyranoside
(1R,2S,3S,4R,6S)-4,6-Diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-α-D-erythro-hexopyranoside [ACD/IUPAC Name]
(1R,2S,3S,4R,6S)-4,6-Diamino-3-{[3-desoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl-2,6-diamino-2,3,4,6-tetradesoxy-α-D-erythro-hexopyranosid [German] [ACD/IUPAC Name]
(2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,6-diamino-3-((2R,3R,6S)-3-amino-6-(aminomethyl)-tetrahydro-2H-pyran-2-yloxy)-2-hydroxycyclohexyloxy)-5-methyl-4-(methylamino)-tetrahydro-2H-pyran-3,5-diol
2,6-Diamino-2,3,4,6-tétradésoxy-α-D-érythro-hexopyranoside de (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-désoxy-4-C-méthyl-3-(méthylamino)-β-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyle [French] [ACD/IUPAC Name]
26098-04-4 [RN]
a-D-erythro-hexopyranoside, (1R,2S,3S,4R,6S)-4,6-diamino-3-[[3-deoxy-4-C-methyl-3-(methylamino)-b-L-arabinopyranosyl]oxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-
AV4A72IATD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Sch 9724 [DBID]
AIDS005090 [DBID]
AIDS-005090 [DBID]
AIDS009265 [DBID]
AIDS-009265 [DBID]
AIDS009856 [DBID]
AIDS-009856 [DBID]
AIDS032289 [DBID]
AIDS-032289 [DBID]
BRN 1356351 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 675.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.4±6.0 kJ/mol
Flash Point: 362.1±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 113.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 12
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.47
ACD/LogD (pH 5.5): -9.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 214 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 70.4±5.0 dyne/cm
Molar Volume: 330.1±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-018  (Modified Grain method)
    Subcooled liquid VP: 2.91E-015 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-036  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.934E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.37  (KowWin est)
  Log Kaw used:  -33.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0468
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4011  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2030
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4456
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.88E-013 Pa (2.91E-015 mm Hg)
  Log Koa (Koawin est  ): 31.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E+006 
       Octanol/air (Koa) model:  6.97E+018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 443.7136 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.356 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.373E+032  hours   (1.406E+031 days)
    Half-Life from Model Lake :  3.68E+033  hours   (1.533E+032 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.9e-020        0.579        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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