ChemSpider 2D Image | (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-5,6,7-trihydroxy-2-heptanyl]hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol | C26H46O6

(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-5,6,7-trihydroxy-2-heptanyl]hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

  • Molecular FormulaC26H46O6
  • Average mass454.640 Da
  • Monoisotopic mass454.329437 Da
  • ChemSpider ID170096

  • defined stereocentres - 11 of 13 defined stereocentres

More details:

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

(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-5,6,7-trihydroxy-2-heptanyl]hexadecahydro-1H-cyclopenta[a]phenanthren-3,7,12-triol [German] [ACD/IUPAC Name]
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-5,6,7-trihydroxy-2-heptanyl]hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol [ACD/IUPAC Name]
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-Diméthyl-17-[(2R)-5,6,7-trihydroxy-2-heptanyl]hexadécahydro-1H-cyclopenta[a]phénanthrène-3,7,12-triol [French] [ACD/IUPAC Name]
91999-66-5 [RN]
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-2,15-dimethyl-14-[(2R)-5,6,7-trihydroxyheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecane-5,9,16-triol
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-Dimethyl-17-((2R)-5,6,7-trihydroxyheptan-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
(3R,5S,7R,8S,9S,10S,12S,13R,14S,17R)-10,13-DIMETHYL-17-[(2R)-5,6,7-TRIHYDROXYHEPTAN-2-YL]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,7,12-TRIOL
27-N-5-CH
27-Nor-5β-cholestane-3α,7α,12α,24α,24ξ,25ξ,26-hexol
27-norcholestane-3,7,12,24,25,26-hexol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.2±0.1 g/cm3
Boiling Point: 652.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±6.0 kJ/mol
Flash Point: 280.7±26.1 °C
Index of Refraction: 1.570
Molar Refractivity: 123.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.95
ACD/KOC (pH 5.5): 93.04
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.95
ACD/KOC (pH 7.4): 93.04
Polar Surface Area: 121 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 376.5±3.0 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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-017  (Modified Grain method)
    Subcooled liquid VP: 5.52E-015 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):  41.3
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6681e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-012  atm-m3/mole
   Group Method:   3.70E-029  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.028E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -9.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1156
   Biowin2 (Non-Linear Model)     :   0.4534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6967
   Biowin6 (MITI Non-Linear Model):   0.1082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2186
 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):  7.36E-013 Pa (5.52E-015 mm Hg)
  Log Koa (Koawin est  ): 11.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E+006 
       Octanol/air (Koa) model:  0.0467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.789 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.8119 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.479 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    :  3.788E+005
      Log Koc:  5.578 

 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 = 0.678 (BCF = 4.76)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.574E+008  hours   (6.559E+006 days)
    Half-Life from Model Lake : 1.717E+009  hours   (7.156E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.146           2.96         1000       
   Water     33.2            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 833 hr

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