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ChemSpider 2D Image | (2S-cis)-4-O-[3-Amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-deoxy-6-O-[3-deoxy-4-C-methyl-3-(methylamino)-b-L-arabinopyranosyl]-N1-ethyl-D-streptamine | C21H41N5O7

(2S-cis)-4-O-[3-Amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-deoxy-6-O-[3-deoxy-4-C-methyl-3-(methylamino)-b-L-arabinopyranosyl]-N1-ethyl-D-streptamine

  • Molecular FormulaC21H41N5O7
  • Average mass475.579 Da
  • Monoisotopic mass475.300598 Da
  • ChemSpider ID38195
  • defined stereocentres - 9 of 11 defined stereocentres


More details:





Date of deprecation: 17:44, Jan 4, 2016
Reason for deprecation: Deprecate record: 2 undefined stereocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(1S,2S,3R,4S,6R)-4-Amino-3-{[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranoside [ACD/IUPAC Name]
(1S,2S,3R,4S,6R)-4-Amino-3-{[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl-3-desoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosid [German] [ACD/IUPAC Name]
(2S-cis)-4-O-[3-Amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-deoxy-6-O-[3-deoxy-4-C-methyl-3-(methylamino)-b-L-arabinopyranosyl]-N1-ethyl-D-streptamine
260-146-8 [EINECS]
3-Désoxy-4-C-méthyl-3-(méthylamino)-β-L-arabinopyranoside de (1S,2S,3R,4S,6R)-4-amino-3-{[3-amino-6-(aminométhyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(éthylamino)-2-hydroxycyclohexyle [French] [ACD/IUPAC Name]
certomycin [Trade name]
O-3-Deoxy-4-C-methyl-3-(methylamino)-b-L-arabinopyranosyl(1®6)-O-[2,6-diamino-2,3,4,6-tetradeoxy-a-D-glycero-hex-4-enopyranosyl-(1®4)]-2-deoxy-N1-ethyl-D-streptamine
β-L-Arabinopyranoside, (1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)- [ACD/Index Name]
(2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4-amino-3-(3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yloxy)-6-(ethylamino)-2-hydroxycyclohexyloxy)-5-methyl-4-(methylamino)-tetrahydro-2H-pyran-3,5-diol
D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-α-D-glycero-hex-4-enopyranosyl(1-4))-2-deoxy-N(sup 1)-ethyl-
More...

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

Sch 20569 [DBID]
BRN 5316582 [DBID]
HSDB 3584 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 684.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.8±6.0 kJ/mol
Flash Point: 367.7±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 122.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 11
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -1.90
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): -7.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 65.5±5.0 dyne/cm
Molar Volume: 358.8±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) =  -2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-018  (Modified Grain method)
    Subcooled liquid VP: 7.05E-016 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: -2.50 (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
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-035  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.885E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.50  (KowWin est)
  Log Kaw used:  -32.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0344
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1493
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3990
 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):  9.4E-014 Pa (7.05E-016 mm Hg)
  Log Koa (Koawin est  ): 30.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E+007 
       Octanol/air (Koa) model:  2.54E+017 
   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 = 585.9583 E-12 cm3/molecule-sec
      Half-Life =     0.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.143 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968746 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   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: -2.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.707E+031  hours   (7.112E+029 days)
    Half-Life from Model Lake : 1.862E+032  hours   (7.759E+030 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       2.57e-018       0.276        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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