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Search term: ZPTJKUUQUDRHTL-QAQRTNARSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Solanocapsine | C27H46N2O2


  • Molecular FormulaC27H46N2O2
  • Average mass430.666 Da
  • Monoisotopic mass430.355927 Da
  • ChemSpider ID66133
  • defined stereocentres - 13 of 13 defined stereocentres

More details:

Featured data source

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

(2S,4aS,4bS,6aS,6bR,7S,7aR,10R,11aS,12aR,13aS,13bR,15aS)-2-Amino-4a,6a,7,10-tetramethyldocosahydronaphtho[2'',1'':4',5']indeno[1',2':5,6]pyrano[3,2-b]pyridin-11a(1H)-ol [ACD/IUPAC Name]
(2S,4aS,4bS,6aS,6bR,7S,7aR,10R,11aS,12aR,13aS,13bR,15aS)-2-Amino-4a,6a,7,10-tetramethyldocosahydronaphtho[2'',1'':4',5']indeno[1',2':5,6]pyrano[3,2-b]pyridin-11a(1H)-ol [German] [ACD/IUPAC Name]
(2S,4aS,4bS,6aS,6bR,7S,7aR,10R,11aS,12aR,13aS,13bR,15aS)-2-Amino-4a,6a,7,10-tétraméthyldocosahydronaphto[2'',1'':4',5']indéno[1',2':5,6]pyrano[3,2-b]pyridin-11a(1H)-ol [French] [ACD/IUPAC Name]
Naphth[2'',1'':4',5']indeno[1',2':5,6]pyrano[3,2-b]pyridin-11a(1H)-ol, 2-aminodocosahydro-4a,6a,7,10-tetramethyl-, (2S,4aS,4bS,6aS,6bR,7S,7aR,10R,11aS,12aR,13aS,13bR,15aS)- [ACD/Index Name]
Solanocapsine [Wiki]
16, 28-Secosolanidan-23-ol, 3-amino-16,23-epoxy-, (3β,5α, 16α,22α,23β,25β)-
16,28-Secosolanidan-23-ol, 3-amino-16,23-epoxy-, (3β,5α,16α,22α,23β,25β)-
16,28-Secosolanidan-23-ol, 3-amino-16,23-epoxy-, (3β,5α,16α,22α,23β,25β)-

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

AIDS012190 [DBID]
AIDS-012190 [DBID]
C10821 [DBID]
NCI60_000071 [DBID]
NSC 102622 [DBID]
NSC102622 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 545.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.8±6.0 kJ/mol
Flash Point: 283.9±25.9 °C
Index of Refraction: 1.530
Molar Refractivity: 125.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 68 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 404.5±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-012  (Modified Grain method)
    Subcooled liquid VP: 1.5E-010 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):  1.417
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2439.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.839E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -13.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0490
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6513  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8429  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0251
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1932
 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):  2E-008 Pa (1.5E-010 mm Hg)
  Log Koa (Koawin est  ): 18.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  150 
       Octanol/air (Koa) model:  7.16E+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 = 248.0558 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 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    :  3.646E+004
      Log Koc:  4.562 

 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 = 3.043 (BCF = 1104)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.998E+012  hours   (8.327E+010 days)
    Half-Life from Model Lake :  2.18E+013  hours   (9.084E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       7.53e-006       1.03         1000       
   Water     3.13            4.32e+003    1000       
   Soil      85.8            8.64e+003    1000       
   Sediment  11.1            3.89e+004    0          
     Persistence Time: 9.15e+003 hr


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