ChemSpider 2D Image | (1R,4S,6S,8S,9R,12R,13S,14S,16R,17S)-9,14-Dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.0~1,13~.0~4,12~.0~8,12~]nonadec-6-yl acetate | C23H32O9

(1R,4S,6S,8S,9R,12R,13S,14S,16R,17S)-9,14-Dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadec-6-yl acetate

  • Molecular FormulaC23H32O9
  • Average mass452.495 Da
  • Monoisotopic mass452.204620 Da
  • ChemSpider ID553009

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,4S,6S,8S,9R,12R,13S,14S,16R,17S)-9,14-Dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadec-6-yl acetate [ACD/IUPAC Name]
(1R,4S,6S,8S,9R,12R,13S,14S,16R,17S)-9,14-Dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadec-6-yl-acetat [German] [ACD/IUPAC Name]
5H-5a,8-Methano-11H-cyclohepta[c]furo[3,4-e][1]benzopyran-5,6(7H)-dione, 2-(acetyloxy)decahydro-10,13-dihydroxy-7-(methoxymethyl)-1,1-dimethyl-, (2S,3aS,5aR,7S,8R,10S,10aS,10bR,13R,13aS)- [ACD/Index Name]
Acétate de (1R,4S,6S,8S,9R,12R,13S,14S,16R,17S)-9,14-dihydroxy-17-(méthoxyméthyl)-7,7-diméthyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadéc-6-yle [French] [ACD/IUPAC Name]
(2R,3aR,7R,10R,10aR,13S)-10,13-dihydroxy-7-(methoxymethyl)-1,1-dimethyl-5,6-dioxododecahydro-5a,8-methanocyclohepta[c]furo[3,4-e]chromen-2-yl rel-acetate
3β-Acetoxy-6β,11α-dihydroxy-16α-methoxymethyl-6,20-epoxy-6,7-seco-ent-kaur-15-one-1,7-olide
5H-5a,8-Methano-11H-cyclohepta[c]furo[3,4-e][1]benzopyran-5,6(7H)-dione, 2-(acetyloxy)decahydro-10,13-dihydroxy-7-(methoxymethyl)-1,1-dimethyl-, (2S,3aS,7S,10S,10aS,13R)- [ACD/Index Name]
Taibaijaponicain B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 650.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±6.0 kJ/mol
Flash Point: 222.8±25.0 °C
Index of Refraction: 1.577
Molar Refractivity: 108.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.07
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.68
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.68
Polar Surface Area: 129 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 327.7±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) =  -0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-016  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  7695
       log Kow used: -0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.944E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.85  (KowWin est)
  Log Kaw used:  -18.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0417
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1234  (months      )
   Biowin4 (Primary Survey Model) :   3.4097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9287
   Biowin6 (MITI Non-Linear Model):   0.1973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9205
 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):  2.35E-011 Pa (1.76E-013 mm Hg)
  Log Koa (Koawin est  ): 17.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+005 
       Octanol/air (Koa) model:  1.49E+005 
   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 = 111.2461 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.154 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]:
    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: -0.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.185E+017  hours   (9.104E+015 days)
    Half-Life from Model Lake : 2.384E+018  hours   (9.932E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.64e-007       2.31         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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