ChemSpider 2D Image | (1S,9S,10S,11S,12S,13S,14R)-11,12,14-Trihydroxy-7,9-dimethoxy-13-methyl-12-{[(2R,3S)-3-methyl-2-oxiranyl]carbonyl}-15-oxatetracyclo[8.4.1.0~1,10~.0~3,8~]pentadeca-3,5,7-trien-2-one | C21H24O9

(1S,9S,10S,11S,12S,13S,14R)-11,12,14-Trihydroxy-7,9-dimethoxy-13-methyl-12-{[(2R,3S)-3-methyl-2-oxiranyl]carbonyl}-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-2-one

  • Molecular FormulaC21H24O9
  • Average mass420.410 Da
  • Monoisotopic mass420.142029 Da
  • ChemSpider ID357559

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,9S,10S,11S,12S,13S,14R)-11,12,14-Trihydroxy-7,9-dimethoxy-13-methyl-12-{[(2R,3S)-3-methyl-2-oxiranyl]carbonyl}-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-2-on [German] [ACD/IUPAC Name]
(1S,9S,10S,11S,12S,13S,14R)-11,12,14-Trihydroxy-7,9-dimethoxy-13-methyl-12-{[(2R,3S)-3-methyl-2-oxiranyl]carbonyl}-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-2-one [ACD/IUPAC Name]
(1S,9S,10S,11S,12S,13S,14R)-11,12,14-Trihydroxy-7,9-diméthoxy-13-méthyl-12-{[(2R,3S)-3-méthyl-2-oxiranyl]carbonyl}-15-oxatétracyclo[8.4.1.01,10.03,8]pentadéca-3,5,7-trién-2-one [French] [ACD/IUPAC Name]
4a,9a-Epoxyanthracen-9(10H)-one, 1,2,3,4-tetrahydro-1,3,4-trihydroxy-5,10-dimethoxy-2-methyl-3-[[(2R,3S)-3-methyloxiranyl]carbonyl]-, (1R,2S,3S,4S,4aS,9aS,10S)- [ACD/Index Name]
(1S,9S,10S,11S,12S,13S,14R)-11,12,14-trihydroxy-7,9-dimethoxy-13-methyl-12-[(2R,3S)-3-methyloxirane-2-carbonyl]-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-2-one
808750-39-2 [RN]
GNF-PF-1439
Mensacarcin

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

NCI60_040920 [DBID]
NSC718798 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 656.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.6±3.0 kJ/mol
    Flash Point: 232.9±25.0 °C
    Index of Refraction: 1.647
    Molar Refractivity: 99.7±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.48
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.18
    ACD/KOC (pH 5.5): 873.12
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 90.17
    ACD/KOC (pH 7.4): 873.04
    Polar Surface Area: 138 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 73.1±5.0 dyne/cm
    Molar Volume: 274.4±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-015  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  43.54
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2761e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diepoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.664E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -16.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5834
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8246  (months      )
   Biowin4 (Primary Survey Model) :   3.0432  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5004
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6528
 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):  3.57E-011 Pa (2.68E-013 mm Hg)
  Log Koa (Koawin est  ): 18.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E+004 
       Octanol/air (Koa) model:  1.3E+006 
   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 = 190.4428 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   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]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.450E-006  L/mol-sec
  Ka Half-Life at pH 7: 2.948E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.011 (BCF = 1.025)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.538E+015  hours   (1.058E+014 days)
    Half-Life from Model Lake : 2.769E+016  hours   (1.154E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       1.79e-005       1.35         1000       
   Water     22.9            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement