ChemSpider 2D Image | astromicin | C17H35N5O6

astromicin

  • Molecular FormulaC17H35N5O6
  • Average mass405.490 Da
  • Monoisotopic mass405.258728 Da
  • ChemSpider ID4447577
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1R,2S,3S,4R,5S,6R)-2-amino-5-[glycyl(methyl)amino]-3,6-dihydroxy-4-(methyloxy)cyclohexyl 2,6-diamino-2,3,4,6,7-pentadeoxy-β-L-lyxo-heptopyranoside
(1R,2S,3S,4R,5S,6R)-2-amino-5-[glycyl(methyl)amino]-3,6-dihydroxy-4-methoxycyclohexyl 2,6-diamino-2,3,4,6,7-pentadeoxy-β-L-lyxo-heptopyranoside
4904
4-Amino-1-[(aminoacetyl)methylamino]-1,4-dideoxy-3-O-(2,6-diamino-2,3,4,6,7-pentadeoxy-b-L-lyxoheptopyranosyl)-6-O-methyl-L-chiro-inositol
55779-06-1 [RN]
7JHD84H15J
Abbott 44747
Acetamide, 2-amino-N-[(1S,2R,3R,4S,5S,6R)-4-amino-3-[(2,6-diamino-2,3,4,6,7-pentadeoxy-β-L-lyxo-heptopyranosyl)oxy]-2,5-dihydroxy-6-methoxycyclohexyl]-N-methyl- [ACD/Index Name]
Antibiotic KW-1070
astromicin [INN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KW 1070 [DBID]
KW-1070 [DBID]
  • Miscellaneous
    • Chemical Class:

      An amino cyclitol glycoside that is <stereo>L</stereo>-<ital>chiro</ital>-inositol in which the hydroxy groups at positions 1, 4, and 6 are replaced by aminoacetyl)methylamino, amino, and methoxy grou ps, respectively, and in which the hydroxy group at position 3 is converted to the corresponding 2,6-diamino-2,3,4,6,7-pentadeoxy-<stereo>beta</stereo>-<stereo>L</stereo>-<stereo>lyxo</stereo>-heptopy ranoside. The major component of fortimicin, obtained from <ital>Micromonospora olivasterospora</ital>. It is administered (as the sulfate salt) by intramuscular injection or intravenous infusion for the treatment of severe systemic infections due to sensitive Gram-negative organisms. ChEBI CHEBI:37923

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

Density: 1.3±0.1 g/cm3
Boiling Point: 621.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.5±6.0 kJ/mol
Flash Point: 329.4±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 103.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 10
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.91
ACD/LogD (pH 5.5): -9.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 193 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 307.9±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) =  -5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-016  (Modified Grain method)
    Subcooled liquid VP: 2.1E-013 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: -5.33 (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 :   5.39E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.199E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.33  (KowWin est)
  Log Kaw used:  -31.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6553
   Biowin2 (Non-Linear Model)     :   0.0248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6406  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8709  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2437
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2076
 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):  2.8E-011 Pa (2.1E-013 mm Hg)
  Log Koa (Koawin est  ): 26.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+005 
       Octanol/air (Koa) model:  5.21E+013 
   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 = 281.9816 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.311 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: -5.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.187E+030  hours   (9.114E+028 days)
    Half-Life from Model Lake : 2.386E+031  hours   (9.943E+029 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       5.35e-020       0.91         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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