ChemSpider 2D Image | (+)-Staurosporine | C28H26N4O3

(+)-Staurosporine

  • Molecular FormulaC28H26N4O3
  • Average mass466.531 Da
  • Monoisotopic mass466.200500 Da
  • ChemSpider ID40272

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(+)-Staurosporine
(2S,3R,4R,6R)-3-Methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-on [German] [ACD/IUPAC Name]
(2S,3R,4R,6R)-3-Methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one [ACD/IUPAC Name]
(2S,3R,4R,6R)-3-Méthoxy-2-méthyl-4-(méthylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaén-16-one [French] [ACD/IUPAC Name]
(2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,?.0?,²?.0?,¹³.0¹?,¹?.0²?,²?.0²¹,²?]nonacosa-8,10,12,14(28),15(19),20(27),21,23,25-nonaen-16-one
6,10-Epoxy-6H,16H-diindolo[1,2,3-gh:3',2',1'-lm]pyrrolo[3,4-j][1,7]benzodiazonin-16-one, 7,8,9,10,17,18-hexahydro-7-methoxy-6-methyl-8-(methylamino)-, (6S,7R,8R,10R)- [ACD/Index Name]
62996-74-1 [RN]
AM-2282
Antibiotic 230
antibiotic am 2282
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H88EPA0A3N [DBID]
AIDS001539 [DBID]
AIDS-001539 [DBID]
Bio1_000264 [DBID]
Bio1_000753 [DBID]
Bio1_001242 [DBID]
CBiol_001978 [DBID]
CCRIS 3272 [DBID]
CGP 39360 [DBID]
CHEBI:15738 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 677.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.5±3.0 kJ/mol
    Flash Point: 363.6±31.5 °C
    Index of Refraction: 1.810
    Molar Refractivity: 128.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.08
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 12.11
    ACD/KOC (pH 7.4): 74.92
    Polar Surface Area: 69 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 62.9±7.0 dyne/cm
    Molar Volume: 298.7±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-016  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  0.00305
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.560E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -19.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3998
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3993  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6744  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5467
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5641
 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):  6.89E-011 Pa (5.17E-013 mm Hg)
  Log Koa (Koawin est  ): 24.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E+004 
       Octanol/air (Koa) model:  4.28E+011 
   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 = 488.5445 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.763 Min
   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+004
      Log Koc:  4.578 

 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 = 3.334 (BCF = 2158)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.183E+017  hours   (2.16E+016 days)
    Half-Life from Model Lake : 5.654E+018  hours   (2.356E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       1.25e-008       0.525        1000       
   Water     2.47            4.32e+003    1000       
   Soil      77.4            8.64e+003    1000       
   Sediment  20.1            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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