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ChemSpider 2D Image | (1R)-1,5-Anhydro-2,3,6-trideoxy-3-(dimethylnitroryl)-1-[(3aR,5R,11bR)-7-hydroxy-5-methyl-2,6,11-trioxo-3,3a,5,6,11,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromen-10-yl]-D-arabino-hexitol | C24H27NO9

(1R)-1,5-Anhydro-2,3,6-trideoxy-3-(dimethylnitroryl)-1-[(3aR,5R,11bR)-7-hydroxy-5-methyl-2,6,11-trioxo-3,3a,5,6,11,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromen-10-yl]-D-arabino-hexitol

Molecular FormulaC₂₄H₂₇NO₉
Average mass473.473 Da
Monoisotopic mass473.168579 Da
ChemSpider ID138849

- 7 of 7 defined stereocentres

More details:

Names and Synonyms

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

(1R)-1,5-Anhydro-2,3,6-trideoxy-3-(dimethylnitroryl)-1-[(3aR,5R,11bR)-7-hydroxy-5-methyl-2,6,11-trioxo-3,3a,5,6,11,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromen-10-yl]-D-arabino-hexitol [ACD/IUPAC Name]

(1R)-1,5-Anhydro-2,3,6-tridesoxy-3-(dimethylnitroryl)-1-[(3aR,5R,11bR)-7-hydroxy-5-methyl-2,6,11-trioxo-3,3a,5,6,11,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromen-10-yl]-D-arabino-hexitol [German] [ACD/IUPAC Name]

(1R)-1,5-Anhydro-2,3,6-tridésoxy-3-(diméthylnitroryl)-1-[(3aR,5R,11bR)-7-hydroxy-5-méthyl-2,6,11-trioxo-3,3a,5,6,11,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromén-10-yl]-D-arabino-hexitol [French] [ACD/IUPAC Name]

D-arabino-Hexitol, 1,5-anhydro-2,3,6-trideoxy-3-(dimethylnitroryl)-1-C-[(3aR,5R,11bR)-3,3a,5,6,11,11b-hexahydro-7-hydroxy-5-methyl-2,6,11-trioxo-2H-furo[3,2-b]naphtho[2,3-d]pyran-10-yl]-, (1R)- [ACD/Index Name]

160492-65-9 [RN]

2H-Furo(3,2-b)naphtho(2,3-d)pyran-2,6,11-trione, 3,3a,5,11b-tetrahydro-7-hydroxy-5-methyl-10-(2,3,6-trideoxy-3-(dimethyloxidoamino)-β-D-arabino-hexopyranosyl)-, (3aR-(3aα,5α,11bα))-

2H-Furo(3,2-b)naphtho(2,3-d)pyran-2,6,11-trione, 3,3a,5,11b-tetrahydro-7-hydroxy-5-methyl-8-(2,3,6-trideoxy-3-(dimethylamino)-β-D-arabino-hexopyranosyl)-, N-oxide, (3aR-(3aα,5α,11bα))-

2H-Furo(3,2-b)naphtho(2,3-d)pyran-2,6,11-trione, 3,3a,5,11b-tetrahydro-7-hydroxy-5-methyl-8-(2,3,6-trideoxy-3-(dimethylamino)-β-D-arabino-hexopyranosyl)-, N-oxide, (3aR,5R,11bR)-

Menoxymycin A

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors:	10
#H bond donors:	2
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	1

ACD/LogP:	0.00
ACD/LogD (pH 5.5):	0.10
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	25.11
ACD/LogD (pH 7.4):	-0.87
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	2.74
Polar Surface Area:	136 Å²
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  849.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-026  (Modified Grain method)
    Subcooled liquid VP: 1.38E-022 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: -3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10508 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-035  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.686E-032 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.85  (KowWin est)
  Log Kaw used:  -33.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2893
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2212
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9940
 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):  1.84E-020 Pa (1.38E-022 mm Hg)
  Log Koa (Koawin est  ): 29.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+014 
       Octanol/air (Koa) model:  4.42E+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 = 151.1108 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   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: -3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.642E+031  hours   (2.768E+030 days)
    Half-Life from Model Lake : 7.246E+032  hours   (3.019E+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       5.5e-012        0.262        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site

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(1R)-1,5-Anhydro-2,3,6-trideoxy-3-(dimethylnitroryl)-1-[(3aR,5R,11bR)-7-hydroxy-5-methyl-2,6,11-trioxo-3,3a,5,6,11,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromen-10-yl]-D-arabino-hexitol

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