ChemSpider 2D Image | (3S,5R,9R,10R,13R,14R,17R)-3,5,9-Trihydroxy-10,13-dimethyl-17-{(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]-2-hexanyl}-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one (
non-preferred name) | C29H46O4

(3S,5R,9R,10R,13R,14R,17R)-3,5,9-Trihydroxy-10,13-dimethyl-17-{(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]-2-hexanyl}-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one ( non-preferred name)

  • Molecular FormulaC29H46O4
  • Average mass458.673 Da
  • Monoisotopic mass458.339600 Da
  • ChemSpider ID17257401
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(3S,5R,9R,10R,13R,14R,17R)-3,5,9-Trihydroxy-10,13-dimethyl-17-{(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]-2-hexanyl}-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-on (n on-preferred name) [German] [ACD/IUPAC Name]
(3S,5R,9R,10R,13R,14R,17R)-3,5,9-Trihydroxy-10,13-dimethyl-17-{(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]-2-hexanyl}-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one ( non-preferred name) [ACD/IUPAC Name]
(3S,5R,9R,10R,13R,14R,17R)-3,5,9-Trihydroxy-10,13-diméthyl-17-{(2R,5R)-5-[(1R,2R)-2-méthylcyclopropyl]-2-hexanyl}-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tétradécahydro-6H-cyclopenta[a]phénanthrén-6-one ( non-preferred name) [French] [ACD/IUPAC Name]
(24R,25R,27R)-3β,5α,9α-trihydroxy-26,27-cyclo-24,27-dimethylcholest-7-en-6-one
(3S,5R,9R,10R,13R,14R,17R)-3,5,9-trihydroxy-10,13-dimethyl-17-{(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl}-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one (non-preferred name)
topsentisterol C1

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 598.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.3±6.0 kJ/mol
Flash Point: 329.8±26.6 °C
Index of Refraction: 1.571
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5706.52
ACD/KOC (pH 5.5): 16998.20
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5706.38
ACD/KOC (pH 7.4): 16997.77
Polar Surface Area: 78 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 397.1±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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-015  (Modified Grain method)
    Subcooled liquid VP: 6.9E-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):  0.002376
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10754 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -5.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0410
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4745  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6794  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1227
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2739
 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):  9.2E-011 Pa (6.9E-013 mm Hg)
  Log Koa (Koawin est  ): 11.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E+004 
       Octanol/air (Koa) model:  0.208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.6769 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.091 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  3.238E+004
      Log Koc:  4.510 

 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 = 4.478 (BCF = 3.003e+004)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8306  hours   (346.1 days)
    Half-Life from Model Lake : 9.079E+004  hours   (3783 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.00823         2            1000       
   Water     0.913           4.32e+003    1000       
   Soil      42.3            8.64e+003    1000       
   Sediment  56.7            3.89e+004    0          
     Persistence Time: 1.05e+004 hr




                    

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