ChemSpider 2D Image | Sibiromycin | C24H33N3O7

Sibiromycin

  • Molecular FormulaC24H33N3O7
  • Average mass475.535 Da
  • Monoisotopic mass475.231842 Da
  • ChemSpider ID4941925

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(11R,11aS)-9,11-Dihydroxy-8-methyl-5-oxo-2-[(1E)-1-propen-1-yl]-5,10,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl 4,6-dideoxy-3-C-methyl-4-(methylamino)-α-L-mannopyranoside [ACD/IUPAC Name]
(11R,11aS)-9,11-Dihydroxy-8-methyl-5-oxo-2-[(1E)-1-propen-1-yl]-5,10,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl-4,6-didesoxy-3-C-methyl-4-(methylamino)-α-L-mannopyranosid [German] [ACD/IUPAC Name]
12684-33-2 [RN]
4,6-Didésoxy-3-C-méthyl-4-(méthylamino)-α-L-mannopyranoside de (11R,11aS)-9,11-dihydroxy-8-méthyl-5-oxo-2-[(1E)-1-propén-1-yl]-5,10,11,11a-tétrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazépin-7-yle [French] [ACD/IUPAC Name]
5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 7-[[4,6-dideoxy-3-C-methyl-4-(methylamino)-α-L-mannopyranosyl]oxy]-1,10,11,11a-tetrahydro-9,11-dihydroxy-8-methyl-2-[(1E)-1-propen-1-yl]-, (11R,11aS)- [ACD/Index Name]
Sibiromycin
(11R,11aS)-9,11-dihydroxy-8-methyl-5-oxo-2-[(1E)-prop-1-en-1-yl]-5,10,11,11a-tetrahydro-1H-pyrrolo[2,1-][1,4]benzodiazepin-7-yl 4,6-dideoxy-3-C-methyl-4-(methylamino)-α-L-mannopyranoside
(11R,11aS)-9,11-dihydroxy-8-methyl-5-oxo-2-[(1E)-prop-1-en-1-yl]-5,10,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl 4,6-dideoxy-3-C-methyl-4-(methylamino)-α-L-mannopyranoside
(6R,6aS)-2-[(2S,3R,4R,5S,6S)-3,4-dihydroxy-4,6-dimethyl-5-(methylamino)oxan-2-yl]oxy-4,6-dihydroxy-3-methyl-8-[(E)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
5H-Pyrrolo(2,1-c)(1,4)benzodiazepin-5-one, 7-((4,6-dideoxy-3-C-methyl-4-(methylamino)-α-L-mannopyranosyl)oxy)-1,10,11,11a-treahydro-9,11-dihydroxy-8-methyl-2-(1E)-1-propenyl-, (11R,11aS)-
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 755.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.5±3.0 kJ/mol
Flash Point: 410.9±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 124.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.38
ACD/LogD (pH 5.5): -2.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.18
Polar Surface Area: 144 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 72.8±5.0 dyne/cm
Molar Volume: 336.0±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) =  -1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-021  (Modified Grain method)
    Subcooled liquid VP: 6.99E-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):  437.5
       log Kow used: -1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.195E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.10  (KowWin est)
  Log Kaw used:  -26.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7399
   Biowin2 (Non-Linear Model)     :   0.2625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0061  (months      )
   Biowin4 (Primary Survey Model) :   3.4460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1147
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7889
 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):  9.32E-016 Pa (6.99E-018 mm Hg)
  Log Koa (Koawin est  ): 25.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E+009 
       Octanol/air (Koa) model:  1.36E+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 = 611.2426 E-12 cm3/molecule-sec
      Half-Life =     0.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.599 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  38.83
      Log Koc:  1.589 

 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: -1.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.638E+025  hours   (1.516E+024 days)
    Half-Life from Model Lake : 3.968E+026  hours   (1.653E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.19e-010       0.276        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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