ChemSpider 2D Image | PF1163A | C27H43NO6

PF1163A

  • Molecular FormulaC27H43NO6
  • Average mass477.633 Da
  • Monoisotopic mass477.309052 Da
  • ChemSpider ID428524

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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(3S,10R,13S)-3-[4-(2-Hydroxyethoxy)benzyl]-13-[(2S)-2-hydroxypentyl]-4,10-dimethyl-1-oxa-4-azacyclotridecan-2,5-dion [German] [ACD/IUPAC Name]
(3S,10R,13S)-3-[4-(2-Hydroxyethoxy)benzyl]-13-[(2S)-2-hydroxypentyl]-4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione [ACD/IUPAC Name]
(3S,10R,13S)-3-[4-(2-Hydroxyéthoxy)benzyl]-13-[(2S)-2-hydroxypentyl]-4,10-diméthyl-1-oxa-4-azacyclotridécane-2,5-dione [French] [ACD/IUPAC Name]
1-Oxa-4-azacyclotridecane-2,5-dione, 3-[[4-(2-hydroxyethoxy)phenyl]methyl]-13-[(2S)-2-hydroxypentyl]-4,10-dimethyl-, (3S,10R,13S)- [ACD/Index Name]
258871-59-9 [RN]
PF 1163A
PF1163A
PF-1163A
(-)-PF 1163A
(3S,10R,13S)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]-13-[(2S)-2-hydroxypentyl]-4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS112087 [DBID]
AIDS-112087 [DBID]
  • Miscellaneous

    • Chemical Class:

      A macrolide antibiotic that is 4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione substituted by a 4-(2-hydroxyethoxy)benzyl group at position 3 and a (2<stereo>R</stereo>)-2-hydroxypentyl group at pos ition 13 (the 3<stereo>S</stereo>,10<stereo>R</stereo>,13<stereo>S</stereo> stereoisomer). It is isolated from <ital>Penicillium</ital> sp.PF1163 and exhibits antifungal activity against the pathogen ic fungal strain <ital>Candida albicans</ital> TIMM1768. ChEBI CHEBI:66740
      A macrolide antibiotic that is 4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione substituted by a 4-(2-hydroxyethoxy)benzyl group at position 3 and a (2R)-2-hydroxypentyl group at pos; ition 13 (the 3 S,10R,13S stereoisomer). It is isolated from Penicillium sp.PF1163 and exhibits antifungal activity against the pathogen; ic fungal strain Candida albicans TIMM1768. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66740
      A macrolide antibiotic that is 4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione substituted by a 4-(2-hydroxyethoxy)benzyl group at position 3 and a (2R)-2-hydroxypentyl group at position 13 (the 3S, 10R,13S stereoisomer). It is isolated from Penicillium sp.PF1163 and exhibits antifungal activity against the pathogenic fungal strain Candida albicans TIMM1768. ChEBI CHEBI:66740

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

Density: 1.1±0.1 g/cm3
Boiling Point: 684.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 367.8±30.1 °C
Index of Refraction: 1.504
Molar Refractivity: 132.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 490.82
ACD/KOC (pH 5.5): 2936.07
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 490.82
ACD/KOC (pH 7.4): 2936.07
Polar Surface Area: 96 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 447.0±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-019  (Modified Grain method)
    Subcooled liquid VP: 2.6E-016 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):  0.03021
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.241E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -13.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4085
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4166  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8605  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6095
   Biowin6 (MITI Non-Linear Model):   0.2483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4963
 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):  3.47E-014 Pa (2.6E-016 mm Hg)
  Log Koa (Koawin est  ): 19.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E+007 
       Octanol/air (Koa) model:  3.08E+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 =  90.4540 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.419 Hrs
   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    :  1810
      Log Koc:  3.258 

 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 = 2.723 (BCF = 528.9)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.358E+012  hours   (1.399E+011 days)
    Half-Life from Model Lake : 3.664E+013  hours   (1.527E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.067           2.84         1000       
   Water     8.72            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  36.8            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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