ChemSpider 2D Image | (1S,2S,3R,4S,6R)-4,6-Diamino-3-({(5R)-2-amino-2-deoxy-5-[(1S)-1-hydroxyethyl]-alpha-D-xylopyranosyl}oxy)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside | C20H40N4O10

(1S,2S,3R,4S,6R)-4,6-Diamino-3-({(5R)-2-amino-2-deoxy-5-[(1S)-1-hydroxyethyl]-α-D-xylopyranosyl}oxy)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranoside

  • Molecular FormulaC20H40N4O10
  • Average mass496.552 Da
  • Monoisotopic mass496.274445 Da
  • ChemSpider ID394499

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(1S,2S,3R,4S,6R)-4,6-Diamino-3-({(5R)-2-amino-2-deoxy-5-[(1S)-1-hydroxyethyl]-α-D-xylopyranosyl}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-({(5R)-2-amino-2-desoxy-5-[(1S)-1-hydroxyethyl]-α-D-xylopyranosyl}oxy)-2-hydroxycyclohexyl-3-desoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosid [German] [ACD/IUPAC Name]
3-Désoxy-4-C-méthyl-3-(méthylamino)-β-L-arabinopyranoside de (1S,2S,3R,4S,6R)-4,6-diamino-3-({(5R)-2-amino-2-désoxy-5-[(1S)-1-hydroxyéthyl]-α-D-xylopyranosyl}oxy)-2-hydroxycyclohexyle [French] [ACD/IUPAC Name]
L-glycero-α-D-gluco-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-2,7-dideoxy- [ACD/Index Name]
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-Diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
[49863-47-0] [RN]
4)-O-[3-deoxy-4-C-methyl-3-(methylamino)-b-L-arabinopyranosyl-(1®
49863-47-0 [RN]
G418
MFCD01939984

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 760.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.8 mmHg at 25°C
    Enthalpy of Vaporization: 126.3±6.0 kJ/mol
    Flash Point: 413.6±32.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 118.9±0.4 cm3
    #H bond acceptors: 14
    #H bond donors: 13
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: -1.37
    ACD/LogD (pH 5.5): -8.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 248 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 81.8±5.0 dyne/cm
    Molar Volume: 336.3±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) =  -4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-021  (Modified Grain method)
    Subcooled liquid VP: 3.09E-018 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: -4.91 (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 :   2.32E-036  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.91  (KowWin est)
  Log Kaw used:  -34.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3467
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7526  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7593  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3990
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7141
 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):  4.12E-016 Pa (3.09E-018 mm Hg)
  Log Koa (Koawin est  ): 29.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E+009 
       Octanol/air (Koa) model:  3.18E+016 
   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 = 438.6876 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.555 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: -4.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.624E+032  hours   (2.343E+031 days)
    Half-Life from Model Lake : 6.135E+033  hours   (2.556E+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       3.71e-017       0.585        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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