ChemSpider 2D Image | (3S,6'R,7'R,8a'S)-6-Hydroxy-7'-{[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]methyl}-6'-vinyl-2',3',6',7',8',8a'-hexahydro-5'H-spiro[indole-3,1'-indolizin]-2(1H)-one | C30H34N4O2


  • Molecular FormulaC30H34N4O2
  • Average mass482.617 Da
  • Monoisotopic mass482.268188 Da
  • ChemSpider ID158614
  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,6'R,7'R,8a'S)-6-Hydroxy-7'-{[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-β-carbolin-1-yl]methyl}-6'-vinyl-2',3',6',7',8',8a'-hexahydro-5'H-spiro[indole-3,1'-indolizin]-2(1H)-on [German] [ACD/IUPAC Name]
(3S,6'R,7'R,8a'S)-6-Hydroxy-7'-{[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-β-carbolin-1-yl]methyl}-6'-vinyl-2',3',6',7',8',8a'-hexahydro-5'H-spiro[indole-3,1'-indolizin]-2(1H)-one [ACD/IUPAC Name]
(3S,6'R,7'R,8a'S)-6-Hydroxy-7'-{[(1S)-2-méthyl-2,3,4,9-tétrahydro-1H-β-carbolin-1-yl]méthyl}-6'-vinyl-2',3',6',7',8',8a'-hexahydro-5'H-spiro[indole-3,1'-indolizin]-2(1H)-one [French] [ACD/IUPAC Name]
Spiro[3H-indole-3,1'(5'H)-indolizin]-2(1H)-one, 6'-ethenyl-2',3',6',7',8',8'a-hexahydro-6-hydroxy-7'-[[(1S)-2,3,4,9-tetrahydro-2-methyl-1H-pyrido[3,4-b]indol-1-yl]methyl]-, (3S,6'R,7'R,8a'S)- [ACD/Index Name]
17-Norcorynoxan-2-one, 18,19-didehydro-11-hydroxy-16-(2,3,4,9-tetrahydro-2-methyl-1H-pyrido(3,4-b)indol-1-yl)-, (16(S),20α)-
63408-17-3 [RN]
Spiro(3H-indole-3,1'(5'H)-indolizin)-2(1H)-one, 6'-ethenyl-2',3',6',7',8',8'a-hexahydro-6-hydroxy-7'-(((1S)-2,3,4,9-tetrahydro-2-methyl-1H-pyrido(3,4-b)indol-1-yl)methyl)-, (1'S,6'R,7'R,8'aS)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 707.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 381.5±32.9 °C
Index of Refraction: 1.718
Molar Refractivity: 141.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 6.95
Polar Surface Area: 72 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 70.8±5.0 dyne/cm
Molar Volume: 359.2±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-018  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  0.2795
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.839E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -22.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3040
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3382  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5986  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4384
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6476
 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):  6.99E-013 Pa (5.24E-015 mm Hg)
  Log Koa (Koawin est  ): 26.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+006 
       Octanol/air (Koa) model:  1.14E+014 
   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 = 618.8802 E-12 cm3/molecule-sec
      Half-Life =     0.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.444 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  3.889E+007
      Log Koc:  7.590 

 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 = 2.473 (BCF = 297.5)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.856E+021  hours   (7.734E+019 days)
    Half-Life from Model Lake : 2.025E+022  hours   (8.437E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       4.68e-010       0.407        1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.31            3.89e+004    0          
     Persistence Time: 8.22e+003 hr


Click to predict properties on the Chemicalize site