ChemSpider 2D Image | gentamycin C1 | C21H43N5O7

gentamycin C1

  • Molecular FormulaC21H43N5O7
  • Average mass477.595 Da
  • Monoisotopic mass477.316254 Da
  • ChemSpider ID390067

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-β-L-lyxo-heptopyranoside
(1S,2S,3R,4S,6R)-4,6-Diamino-3-({(2R,3R,6S)-3-amino-6-[(1S)-1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranoside [ACD/IUPAC Name]
(1S,2S,3R,4S,6R)-4,6-Diamino-3-({(2R,3R,6S)-3-amino-6-[(1S)-1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)-2-hydroxycyclohexyl-3-desoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosid [German] [ACD/IUPAC Name]
1403-66-3 [RN]
215-765-8 [EINECS]
3-Désoxy-4-C-méthyl-3-(méthylamino)-β-L-arabinopyranoside de (1S,2S,3R,4S,6R)-4,6-diamino-3-({(2R,3R,6S)-3-amino-6-[(1S)-1-(méthylamino)éthyl]tétrahydro-2H-pyran-2-yl}oxy)-2-hydroxycyclohexyle [French] [ACD/IUPAC Name]
gentamycin C1
O-2-Amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-a-D-ribo-heptopyranosyl-(1®4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-b-L-arabinopyranosyl-(1®6))-2-deoxy-D-streptamine
β-L-lyxo-Heptopyranoside, (1R,2S,3S,4R,6S)-4,6-diamino-3-[[3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl]oxy]-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)- [ACD/Index Name]
(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-β-L-lyxo-heptopyranoside
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C07656 [DBID]
CHEBI:27412 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 669.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.6±6.0 kJ/mol
Flash Point: 358.6±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 122.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 11
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.89
ACD/LogD (pH 5.5): -8.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 366.9±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) =  -1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-018  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  1.879e+005
       log Kow used: -1.48 (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 :   1.07E-035  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.48  (KowWin est)
  Log Kaw used:  -33.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0334
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0202
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0946
 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):  2.21E-013 Pa (1.66E-015 mm Hg)
  Log Koa (Koawin est  ): 31.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+007 
       Octanol/air (Koa) model:  1.86E+019 
   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 = 498.6533 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.444 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: -1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+032  hours   (4.983E+030 days)
    Half-Life from Model Lake : 1.305E+033  hours   (5.436E+031 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       1.51e-019       0.515        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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