ChemSpider 2D Image | LSM-1318 | C23H24O8

LSM-1318

  • Molecular FormulaC23H24O8
  • Average mass428.432 Da
  • Monoisotopic mass428.147125 Da
  • ChemSpider ID2274034

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1S,9aS,11R,11bR)-1-(Methoxymethyl)-9a,11b-dimethyl-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl acetate [ACD/IUPAC Name]
(1S,9aS,11R,11bR)-1-(Methoxymethyl)-9a,11b-dimethyl-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl-acetat [German] [ACD/IUPAC Name]
[1S-(1a,6ba,9ab,11a,11bb)]-11-(Acetyloxy)-1,6b,7,8,9a,10,11,11b-octahydro-1-(methoxymethyl)-9a,11b-dimethyl-3H-furo[4,3,2-de]indeno[4,5-h]-2-benzopyran-3,6,9-trione
19545-26-7 [RN]
3H-Furo[4,3,2-de]indeno[4,5-h]-2-benzopyran-3,6,9-trione, 11-(acetyloxy)-1,6b,7,8,9a,10,11,11b-octahydro-1-(methoxymethyl)-9a,11b-dimethyl-, (1S,9aS,11R,11bR)- [ACD/Index Name]
Acétate de (1S,9aS,11R,11bR)-1-(méthoxyméthyl)-9a,11b-diméthyl-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-décahydro-3H-furo[4,3,2-de]indéno[4,5-h]isochromén-11-yle [French] [ACD/IUPAC Name]
LSM-1318
(1R,3R,5S,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl acetate
(1S,6bR,9aS,11R,11bR) 11-(Acetyloxy)-1,6b,7,8,9a,10,11,11b-octahydro-1-(methoxymethyl)-9a,11b-dimethyl-3H-furo[4,3,2-de]indeno[4,5,-h]-2-h]-2-benzopyran-3,6,9-trione
11-(acetyloxy)-1S,6bR,7,8,9aS,10,11R,11bR-octahydro-1-(methoxymethyl)-9a,11b-dimethyl-3H-furo[4,3,2-de]indeno[4,5-h]-2-benzopyran-3,6,9-trione
More...

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

AIDS114338 [DBID]
AIDS-114338 [DBID]
Bio1_000304 [DBID]
Bio1_000793 [DBID]
Bio1_001282 [DBID]
Bio2_000456 [DBID]
Bio2_000936 [DBID]
CBiol_002018 [DBID]
EU-0101248 [DBID]
KBio2_000572 [DBID]
More...
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      DMSO (50mM) and Ethanol (5mM) Hello Bio HB2778
      Soluble to 50 mM in DMSO and to 5 mM in ethanol Tocris Bioscience 1232
      Soluble to 50 mM in DMSO and to 5 mM in ethanol with gentle warming Tocris Bioscience 1232
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB2778
      Enzymes Tocris Bioscience 1232
      Enzymes/Kinase/PI-3K Hello Bio HB2778
      Kinases Tocris Bioscience 1232
      PI 3-Kinase Tocris Bioscience 1232
      Potent, irreversible inhibitor of PI 3-kinase. Also inhibitor of PLK1 Tocris Bioscience 1232
      Potent, selective, cell-permeable and irreversible inhibitor of phosphatidylinositol 3-kinase (PI 3-kinase) (IC50 = 2 - 4 nM). Also potently inhibits polo-like kinase 1 (PLK1) (IC50 = 5.8 nM). Tocris Bioscience 1232
      Potent, selective, irreversible PI3-K inhibitor Hello Bio HB2778
      Potent, selective, non-compettive and irreversible PI3-K inhibitor (IC<sub>50</sub> = 2-4 nM). Also inhibits PI3-K related kinases and PLK1. Cell permeable. Shows variety of biological actions. Hello Bio HB2778

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

Density: 1.4±0.1 g/cm3
Boiling Point: 615.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 326.1±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 104.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.21
ACD/KOC (pH 5.5): 170.60
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.21
ACD/KOC (pH 7.4): 170.60
Polar Surface Area: 109 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 308.0±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.19E-009 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):  1316
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1901.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.596E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -13.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1904
   Biowin2 (Non-Linear Model)     :   0.0631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0549  (months      )
   Biowin4 (Primary Survey Model) :   3.3265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6530
   Biowin6 (MITI Non-Linear Model):   0.1619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1591
 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):  1.59E-007 Pa (1.19E-009 mm Hg)
  Log Koa (Koawin est  ): 13.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.9 
       Octanol/air (Koa) model:  24.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.9837 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.547 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.27
      Log Koc:  1.853 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.934E+012  hours   (1.223E+011 days)
    Half-Life from Model Lake : 3.201E+013  hours   (1.334E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.56e-006       1.22         1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement