ChemSpider 2D Image | Maoecrystal Z | C22H30O6

Maoecrystal Z

  • Molecular FormulaC22H30O6
  • Average mass390.470 Da
  • Monoisotopic mass390.204254 Da
  • ChemSpider ID17250435

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(-)-Maoecrystal Z
(1S,2S,3R,8S,9S,10R,12S)-2-Hydroxy-4,4-dimethyl-14-oxo-12-(3-oxo-1-propen-2-yl)-15-oxatetracyclo[6.5.3.01,9.03,8]hexadec-10-yl acetate [ACD/IUPAC Name]
(1S,2S,3R,8S,9S,10R,12S)-2-Hydroxy-4,4-dimethyl-14-oxo-12-(3-oxo-1-propen-2-yl)-15-oxatetracyclo[6.5.3.01,9.03,8]hexadec-10-yl-acetat [German] [ACD/IUPAC Name]
4a,8a-(Methanooxymethano)-6H-fluorene-7-acetaldehyde, 5-(acetyloxy)decahydro-9-hydroxy-1,1-dimethyl-α-methylene-10-oxo-, (4aS,4bS,5R,7S,8aS,9S,9aR)- [ACD/Index Name]
Acétate de (1S,2S,3R,8S,9S,10R,12S)-2-hydroxy-4,4-diméthyl-14-oxo-12-(3-oxo-1-propén-2-yl)-15-oxatétracyclo[6.5.3.01,9.03,8]hexadéc-10-yle [French] [ACD/IUPAC Name]
Maoecrystal Z
(4aS,4bS,5R,7S,8aS,9S,9aR)-9-hydroxy-1,1-dimethyl-10-oxo-7-(3-oxoprop-1-en-2-yl)decahydro-4bH-4a,8a-(methanooxymethano)fluoren-5-yl acetate
6β-hydroxy-11α-acetoxy-6,7:8,15-di-seco-7,20-olide-6,8-cyclo-ent-kaur-16-en-15-aldehyde
  • Miscellaneous

    • Chemical Class:

      A tetracyclic diterpenoid isolated from the leaves of a Chinese medicinal herb <ital>Isodon eriocalyx</ital> and has been shown to exhibit cytotoxicity towards human tumour cells. ChEBI CHEBI:66670
      A tetracyclic diterpenoid isolated from the leaves of a Chinese medicinal herb Isodon eriocalyx and has been shown to exhibit cytotoxicity towards human tumour cells. ChEBI CHEBI:66670

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.6±6.0 kJ/mol
Flash Point: 197.7±23.6 °C
Index of Refraction: 1.554
Molar Refractivity: 100.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.41
ACD/KOC (pH 5.5): 438.10
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.41
ACD/KOC (pH 7.4): 438.10
Polar Surface Area: 90 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 314.6±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-012  (Modified Grain method)
    Subcooled liquid VP: 2.13E-010 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):  441.2
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.574E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -12.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8016
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1626  (months      )
   Biowin4 (Primary Survey Model) :   3.6081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2075
   Biowin6 (MITI Non-Linear Model):   0.8784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4762
 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):  2.84E-008 Pa (2.13E-010 mm Hg)
  Log Koa (Koawin est  ): 13.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  11.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.6005 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.050 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec
      Half-Life =     6.297 Days (at 7E11 mol/cm3)
   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    :  178.1
      Log Koc:  2.251 

 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 = 0.572 (BCF = 3.729)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.987E+010  hours   (2.078E+009 days)
    Half-Life from Model Lake :  5.44E+011  hours   (2.267E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.00114         3.99         1000       
   Water     31.3            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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