1,5-Anhydro-2,3,6-trideoxy-1-[(1R,3R,4R)-4,9-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-benzo[g]isochromen-6-yl]-3-(dimethylamino)-D-threo-hexitol

Molecular FormulaC₂₅H₃₁NO₉
Average mass489.515 Da
Monoisotopic mass489.199890 Da
ChemSpider ID138869

- 5 of 7 defined stereocentres

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Names and Synonyms

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

1,5-Anhydro-2,3,6-trideoxy-1-[(1R,3R,4R)-4,9-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-benzo[g]isochromen-6-yl]-3-(dimethylamino)-D-threo-hexitol [ACD/IUPAC Name]

1,5-Anhydro-2,3,6-tridesoxy-1-[(1R,3R,4R)-4,9-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-benzo[g]isochromen-6-yl]-3-(dimethylamino)-D-threo-hexitol [German] [ACD/IUPAC Name]

1,5-Anhydro-2,3,6-tridésoxy-1-[(1R,3R,4R)-4,9-dihydroxy-3-(2-méthoxy-2-oxoéthyl)-1-méthyl-5,10-dioxo-3,4,5,10-tétrahydro-1H-benzo[g]isochromén-6-yl]-3-(diméthylamino)-D-thréo-hexitol [French] [ACD/IUPAC Name]

D-threo-Hexitol, 1,5-anhydro-2,3,6-trideoxy-3-(dimethylamino)-1-C-[(1R,3R,4R)-3,4,5,10-tetrahydro-4,9-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H-naphtho[2,3-c]pyran-6-yl]- [ACD/Index Name]

160523-76-2 [RN]

1H-Naphtho(2,3-c)pyran-3-acetic acid, 3,4,5,10-tetrahydro-4,9-dihydroxy-1-methyl-5,10-dioxo-8-(2,3,6-trideoxy-3-(dimethylamino)-β-D-arabino-hexopyranosyl)-, methyl ester, (R-(1α,3β,4β))-

1H-NAPHTHO[2,3-C]PYRAN-3-ACETIC ACID 3,4,5,10-TETRAHYDRO-4,9-DIHYDROX Y-1-METHYL-5,10-DIOXO-8-(2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-SS-D-ARABI NO-HEXOPYRANOSYL)-,METHYL ESTER,(R-(1A,3SS,4SS))-

Menoxymycin B

methyl 2-[(1R,3R,4R)-6-[(4R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-3-yl]acetate

methyl 2-[(1R,3R,4R)-6-[(4R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetate

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.4±0.1 g/cm³
Boiling Point:	718.4±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization:	110.2±3.0 kJ/mol
Flash Point:	388.3±32.9 °C
Index of Refraction:	1.621
Molar Refractivity:	121.9±0.4 cm³
#H bond acceptors:	10
#H bond donors:	3
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	1

ACD/LogP:	2.89
ACD/LogD (pH 5.5):	-0.19
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.30
ACD/LogD (pH 7.4):	0.57
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	7.62
Polar Surface Area:	143 Å²
Polarizability:	48.3±0.5 10^-24cm³
Surface Tension:	66.7±5.0 dyne/cm
Molar Volume:	346.7±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-018  (Modified Grain method)
    Subcooled liquid VP: 7.49E-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):  1.212e+004
       log Kow used: 0.50 (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
       Esters
       Phenols
       Vinyl/Allyl Ethers
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.527E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -24.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2356
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3168  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2922
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4319
 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):  9.99E-014 Pa (7.49E-016 mm Hg)
  Log Koa (Koawin est  ): 24.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E+007 
       Octanol/air (Koa) model:  9.35E+011 
   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 = 204.9252 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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]:
  Total Kb for pH > 8 at 25 deg C :  8.260E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.114  days   
  Kb Half-Life at pH 7:       2.659  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.381E+022  hours   (2.659E+021 days)
    Half-Life from Model Lake : 6.961E+023  hours   (2.901E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.71e-010       0.937        1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr

Click to predict properties on the Chemicalize site

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1,5-Anhydro-2,3,6-trideoxy-1-[(1R,3R,4R)-4,9-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-benzo[g]isochromen-6-yl]-3-(dimethylamino)-D-threo-hexitol

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