ChemSpider 2D Image | (1R,3aS,3bS,5R,5aS,10aS,11aS,13aR)-5-Hydroxy-3a,6,6,13a-tetramethyl-1-{(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H-cyclopenta[5,6]cyclopr opa[1,8a]naphtho[2,1-c]oxepin-8-one | C30H42O5

(1R,3aS,3bS,5R,5aS,10aS,11aS,13aR)-5-Hydroxy-3a,6,6,13a-tetramethyl-1-{(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H-cyclopenta[5,6]cyclopr opa[1,8a]naphtho[2,1-c]oxepin-8-one

  • Molecular FormulaC30H42O5
  • Average mass482.651 Da
  • Monoisotopic mass482.303223 Da
  • ChemSpider ID135662

  • defined stereocentres - 10 of 10 defined stereocentres

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

(1R,3aS,3bS,5R,5aS,10aS,11aS,13aR)-5-Hydroxy-3a,6,6,13a-tetramethyl-1-{(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H-cyclopenta[5,6]cyclopr opa[1,8a]naphtho[2,1-c]oxepin-8-on [German] [ACD/IUPAC Name]
(1R,3aS,3bS,5R,5aS,10aS,11aS,13aR)-5-Hydroxy-3a,6,6,13a-tetramethyl-1-{(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H-cyclopenta[5,6]cyclopr opa[1,8a]naphtho[2,1-c]oxepin-8-one [ACD/IUPAC Name]
(1R,3aS,3bS,5R,5aS,10aS,11aS,13aR)-5-Hydroxy-3a,6,6,13a-tétraméthyl-1-{(1S)-1-[(2S)-5-méthyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]éthyl}-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodécahydro-8H-cyclopenta[5,6]cyclopr opa[1,8a]naphto[2,1-c]oxépin-8-one [French] [ACD/IUPAC Name]
8H,11H-Cyclopenta[5,6]cyclopropa[1,8a]naphth[2,1-c]oxepin-8-one, 1-[(1S)-1-[(2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-5-hydroxy-3a,6,6,13a-tetrame thyl-, (1R,3aS,3bS,5R,5aS,10aS,11aS,13aR)- [ACD/Index Name]
(1R,3aS,3bS,5R,5aS,10aS,11aS,13aR)-5-hydroxy-3a,6,6,13a-tetramethyl-1-{(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[2,1-c]oxepin-8-one
132296-71-0 [RN]
3H,6H-Cyclopenta(5,6)cyclopropa(1,8a)naphth(2,1-c)oxepin-3-one, 9-((1S)-1-((2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl)ethyl)-1,7,8,8a,9,10,11,11a,11b,12,13,13a-dodecahydro-13-hydroxy-1,1,8a,11a-tetramethyl-, (5aS,6aS,8aR,9R,11aS,11bS,13R,13aS)-
3H,6H-Cyclopenta[5,6]cyclopropa[1,8a]naphth[2,1-c]oxepin-3-one, 9-[(1S)-1-[(2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]-1,7,8,8a,9,10,11,11a,11b,12,13,13a-dodecahydro-13-hydroxy-1,1,8a,11a-tetramethyl-, (5aS,6aS,8aR,9R,11aS,11bS,13R,13aS)-
8H,11H-cyclopenta[5,6]cyclopropa[1,8a]naphth[2,1-c]oxepin-8-one, 1-[(1S)-1-[(2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-5-hydroxy-3a,6,6,13a-tetramethyl-, (1R,3aS,3bS,5R,5aS,10aS,11aS,13aR)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455083/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS000963 [DBID]
AIDS-000963 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 650.3±50.0 °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: 210.9±23.6 °C
Index of Refraction: 1.579
Molar Refractivity: 133.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4040.31
ACD/KOC (pH 5.5): 13275.95
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4040.31
ACD/KOC (pH 7.4): 13275.95
Polar Surface Area: 73 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 401.7±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-016  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  0.1089
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00084301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.735E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -8.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1052
   Biowin2 (Non-Linear Model)     :   0.0398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5123  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9715  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6336
   Biowin6 (MITI Non-Linear Model):   0.0827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8653
 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):  2.23E-011 Pa (1.67E-013 mm Hg)
  Log Koa (Koawin est  ): 14.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+005 
       Octanol/air (Koa) model:  27.4 
   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 =  63.8544 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.010 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   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    :  1.445E+005
      Log Koc:  5.160 

 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 = 3.302 (BCF = 2006)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.707E+007  hours   (1.545E+006 days)
    Half-Life from Model Lake : 4.044E+008  hours   (1.685E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.0129          1.91         1000       
   Water     3.64            4.32e+003    1000       
   Soil      69              8.64e+003    1000       
   Sediment  27.3            3.89e+004    0          
     Persistence Time: 6.4e+003 hr

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