N-{(3S,4R,5S,9R,10R,13R,14R,17R)-4-Hydroxy-17-[(2R)-1-(4-isopropylidene-3,4-dihydro-2H-pyrrol-5-yl)-2-propanyl]-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenan thren-3-yl}acetamide

Molecular FormulaC₃₁H₄₈N₂O₂
Average mass480.725 Da
Monoisotopic mass480.371582 Da
ChemSpider ID138870

- 9 of 9 defined stereocentres

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Names and Synonyms

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

N-{(3S,4R,5S,9R,10R,13R,14R,17R)-4-Hydroxy-17-[(2R)-1-(4-isopropyliden-3,4-dihydro-2H-pyrrol-5-yl)-2-propanyl]-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenant hren-3-yl}acetamid [German] [ACD/IUPAC Name]

N-{(3S,4R,5S,9R,10R,13R,14R,17R)-4-Hydroxy-17-[(2R)-1-(4-isopropylidene-3,4-dihydro-2H-pyrrol-5-yl)-2-propanyl]-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenan thren-3-yl}acetamide [ACD/IUPAC Name]

N-{(3S,4R,5S,9R,10R,13R,14R,17R)-4-Hydroxy-17-[(2R)-1-(4-isopropylidène-3,4-dihydro-2H-pyrrol-5-yl)-2-propanyl]-10,13-diméthyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénan thrén-3-yl}acétamide [French] [ACD/IUPAC Name]

159934-15-3 [RN]

Acetamide, N-((3β,4β,5α,20R)-21-(3,4-dihydro-4-(1-methylethylidene)-2H-pyrrol-5-yl)-4-hydroxy-20-methylpregn-7-en-3-yl)-

lokysterolamine B

N-[(3S,4R,5S,9R,10R,13R,14R,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-1-(4-propan-2-ylidene-2,3-dihydropyrrol-5-yl)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide

N-[(3S,4R,5S,9R,10R,13S,14R,17R)-4-HYDROXY-10,13-DIMETHYL-17-[(2R)-1-(3-PROPAN-2-YLIDENE-4,5-DIHYDROPYRROL-2-YL)PROPAN-2-YL]-2,3,4,5,6,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL]ACETAMIDE

N-Acetyl-4β-hydroxy-epi-plakinamine A

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	637.4±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization:	107.9±6.0 kJ/mol
Flash Point:	339.3±31.5 °C
Index of Refraction:	1.624
Molar Refractivity:	140.4±0.5 cm³
#H bond acceptors:	4
#H bond donors:	2
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	5.12
ACD/LogD (pH 5.5):	3.57
ACD/BCF (pH 5.5):	103.43
ACD/KOC (pH 5.5):	266.67
ACD/LogD (pH 7.4):	4.42
ACD/BCF (pH 7.4):	731.74
ACD/KOC (pH 7.4):	1886.66
Polar Surface Area:	62 Å²
Polarizability:	55.7±0.5 10^-24cm³
Surface Tension:	41.9±7.0 dyne/cm
Molar Volume:	398.0±7.0 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) =  8.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-016  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  5.1e-005
       log Kow used: 8.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.411E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.51  (KowWin est)
  Log Kaw used:  -9.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5197
   Biowin2 (Non-Linear Model)     :   0.0306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8183  (months      )
   Biowin4 (Primary Survey Model) :   3.1821  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0355
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8017
 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):  1.41E-011 Pa (1.06E-013 mm Hg)
  Log Koa (Koawin est  ): 18.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+005 
       Octanol/air (Koa) model:  7.4E+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 = 250.8843 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    91.059372 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.123 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.884E+006
      Log Koc:  6.275 

 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 = 2.737 (BCF = 545.1)
       log Kow used: 8.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.881E+008  hours   (2.034E+007 days)
    Half-Life from Model Lake : 5.325E+009  hours   (2.219E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00236         0.233        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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N-{(3S,4R,5S,9R,10R,13R,14R,17R)-4-Hydroxy-17-[(2R)-1-(4-isopropylidene-3,4-dihydro-2H-pyrrol-5-yl)-2-propanyl]-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenan thren-3-yl}acetamide

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