ChemSpider 2D Image | (2R,3S,4R,5S,6S)-4,5-Dihydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1~2,6~.0~7,28~.0~8,13~.0~15,19~.0~20,27~.0~21,26~]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one | C27H23N3O5

(2R,3S,4R,5S,6S)-4,5-Dihydroxy-3-methoxy-2-methyl-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

  • Molecular FormulaC27H23N3O5
  • Average mass469.489 Da
  • Monoisotopic mass469.163757 Da
  • ChemSpider ID167223

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3S,4R,5S,6S)-4,5-Dihydroxy-3-methoxy-2-methyl-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]
(2R,3S,4R,5S,6S)-4,5-Dihydroxy-3-methoxy-2-methyl-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]
(2R,3S,4R,5S,6S)-4,5-Dihydroxy-3-méthoxy-2-méthyl-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]
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-8,9-dihydroxy-7-methoxy-6-methyl-, (6R,7S,8R,9S,10S)- [ACD/Index Name]
155416-34-5 [RN]
4'-Demethylamino-4',5'-dihydroxystaurosporine
9,13-Epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-1-one, 2,3,10,11,12,13-hexahydro-11,12-dihydroxy-10-methoxy-9-methyl-, (9S-(9α,10β,11α,12α,13α))-

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

Mlr 52 [DBID]
Mlr-52 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 732.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 396.9±32.9 °C
Index of Refraction: 1.859
Molar Refractivity: 123.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 440.01
ACD/KOC (pH 5.5): 2715.16
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 440.01
ACD/KOC (pH 7.4): 2715.15
Polar Surface Area: 98 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 74.0±7.0 dyne/cm
Molar Volume: 273.3±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-021  (Modified Grain method)
    Subcooled liquid VP: 2.59E-018 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):  0.002262
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.35 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.605E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -21.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2375
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6883  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8858  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2742
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2368
 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):  3.45E-016 Pa (2.59E-018 mm Hg)
  Log Koa (Koawin est  ): 26.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E+009 
       Octanol/air (Koa) model:  9.77E+013 
   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 = 416.3961 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.495 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    :  53.63
      Log Koc:  1.729 

 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 = 3.434 (BCF = 2717)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.81E+019  hours   (3.671E+018 days)
    Half-Life from Model Lake : 9.611E+020  hours   (4.004E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       1.61e-005       0.617        1000       
   Water     2.22            4.32e+003    1000       
   Soil      74.1            8.64e+003    1000       
   Sediment  23.7            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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