ChemSpider 2D Image | ambruticin | C28H42O6

ambruticin

  • Molecular FormulaC28H42O6
  • Average mass474.629 Da
  • Monoisotopic mass474.298126 Da
  • ChemSpider ID5293744

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,5S)-1,5-Anhydro-1-(carboxymethyl)-2-deoxy-5-{(E)-2-[(1S,2S,3R)-2-{(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methyl-1,4-hexadien-1-yl}-3-methylcyclopropyl]vinyl}-L-threo-p entitol [ACD/IUPAC Name]
(1S,5S)-1,5-Anhydro-1-(carboxymethyl)-2-desoxy-5-{(E)-2-[(1S,2S,3R)-2-{(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methyl-1,4-hexadien-1-yl}-3-methylcyclopropyl]vinyl}-L-threo- pentitol [German] [ACD/IUPAC Name]
(1S,5S)-1,5-Anhydro-1-(carboxyméthyl)-2-désoxy-5-{(E)-2-[(1S,2S,3R)-2-{(1E,3R,4E)-5-[(2R,6R)-6-éthyl-5-méthyl-3,6-dihydro-2H-pyran-2-yl]-3-méthyl-1,4-hexadién-1-yl}-3-méthylcyclopropyl]vinyl}-L-thréo- pentitol [French] [ACD/IUPAC Name]
(8E)-3,7-Anhydro-2,4,8,9-tetradeoxy-9-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-3,6-dihydro-5-methyl-2H-pyran-2-yl]-3-methyl-1,4-hexadien-1-yl]-3-methylcyclopropyl]-L-gluco-non-8-enonic acid
(8E)-3,7-Anhydro-2,4,8,9-tetradeoxy-9-[(1S,2S,3R)-2-{(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl}-3-methylcyclopropyl]-L-gluco-non-8-enonic acid
5,6-dihydroxypolyangioic acid
58857-02-6 [RN]
67999-78-4 [RN]
ambruticin [USAN]
Antibiotic acid S
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4456 [DBID]
W 7783 [DBID]
D02883 [DBID]
W-7783 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 611.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.1±6.0 kJ/mol
Flash Point: 194.8±25.0 °C
Index of Refraction: 1.618
Molar Refractivity: 138.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 122.86
ACD/KOC (pH 5.5): 485.98
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 2.01
ACD/KOC (pH 7.4): 7.95
Polar Surface Area: 96 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 395.1±3.0 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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-017  (Modified Grain method)
    Subcooled liquid VP: 3.53E-014 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):  0.01944
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.604 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.107E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -13.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2170
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8175  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7879  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0453
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0640
 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):  4.71E-012 Pa (3.53E-014 mm Hg)
  Log Koa (Koawin est  ): 19.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E+005 
       Octanol/air (Koa) model:  7.4E+006 
   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 = 376.9785 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 392.1785 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   20.429 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.637 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   112.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   126.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.734 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  73.33
      Log Koc:  1.865 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.573E+012  hours   (6.553E+010 days)
    Half-Life from Model Lake : 1.716E+013  hours   (7.149E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.00887         0.18         1000       
   Water     7.59            360          1000       
   Soil      37.2            720          1000       
   Sediment  55.2            3.24e+003    0          
     Persistence Time: 952 hr

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