ChemSpider 2D Image | (3R,3aR,11aS,12R,13bR)-12-Hydroxy-3a,11,11,13b-tetramethyl-3-{(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,3,3a,4,5,11,11a,12,13,13b-decahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin -9(1H)-one | C30H40O5

(3R,3aR,11aS,12R,13bR)-12-Hydroxy-3a,11,11,13b-tetramethyl-3-{(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,3,3a,4,5,11,11a,12,13,13b-decahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin -9(1H)-one

  • Molecular FormulaC30H40O5
  • Average mass480.636 Da
  • Monoisotopic mass480.287567 Da
  • ChemSpider ID8894878

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3R,3aR,11aS,12R,13bR)-12-Hydroxy-3a,11,11,13b-tetramethyl-3-{(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,3,3a,4,5,11,11a,12,13,13b-decahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin -9(1H)-on [German] [ACD/IUPAC Name]
(3R,3aR,11aS,12R,13bR)-12-Hydroxy-3a,11,11,13b-tetramethyl-3-{(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,3,3a,4,5,11,11a,12,13,13b-decahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin -9(1H)-one [ACD/IUPAC Name]
(3R,3aR,11aS,12R,13bR)-12-Hydroxy-3a,11,11,13b-tétraméthyl-3-{(1S)-1-[(2S)-5-méthyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]éthyl}-2,3,3a,4,5,11,11a,12,13,13b-décahydroindéno[5',4':4,5]cyclohepta[1,2-c]oxépin -9(1H)-one [French] [ACD/IUPAC Name]
Indeno[5',4':4,5]cyclohept[1,2-c]oxepin-9(1H)-one, 3-[(1S)-1-[(2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]-2,3,3a,4,5,11,11a,12,13,13b-decahydro-12-hydroxy-3a,11,11,13b-tetramethyl-, (3R,3aR,1 1aS,12R,13bR)- [ACD/Index Name]
(3R,3aR,11aS,12R,13bR)-12-hydroxy-3a,11,11,13b-tetramethyl-3-{(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,3,3a,4,5,11,11a,12,13,13b-decahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin-9(1H)-one
(9S,10R,13R,16R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
218915-15-2 [RN]
CID 10719539
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL451975/
indeno[5',4':4,5]cyclohept[1,2-c]oxepin-9(1H)-one, 3-[(1S)-1-[(2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]-2,3,3a,4,5,11,11a,12,13,13b-decahydro-12-hydroxy-3a,11,11,13b-tetramethyl-, (3R,3aR,11aS,12R,13bR)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 693.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.2±6.0 kJ/mol
Flash Point: 226.8±25.0 °C
Index of Refraction: 1.579
Molar Refractivity: 134.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8059.08
ACD/KOC (pH 5.5): 21762.56
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 8059.08
ACD/KOC (pH 7.4): 21762.56
Polar Surface Area: 73 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 405.3±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-017  (Modified Grain method)
    Subcooled liquid VP: 3.82E-014 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):  0.08403
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.179E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -8.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4740
   Biowin2 (Non-Linear Model)     :   0.5722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9410  (months      )
   Biowin4 (Primary Survey Model) :   3.2813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4784
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1898
 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):  5.09E-012 Pa (3.82E-014 mm Hg)
  Log Koa (Koawin est  ): 13.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E+005 
       Octanol/air (Koa) model:  19.8 
   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 = 313.1827 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.590 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   230.014999 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.174 Min
   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    :  1.552E+005
      Log Koc:  5.191 

 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 = 3.415 (BCF = 2602)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.933E+007  hours   (8.055E+005 days)
    Half-Life from Model Lake : 2.109E+008  hours   (8.787E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.00189         0.104        1000       
   Water     6.52            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  40.8            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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