ChemSpider 2D Image | tubelactomicin A | C29H42O6

tubelactomicin A

  • Molecular FormulaC29H42O6
  • Average mass486.640 Da
  • Monoisotopic mass486.298126 Da
  • ChemSpider ID9929875

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

Featured data source
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(3R,7Z,9R,10S,11E,13E,14aS,16aR,17R,18S,20aS,20bR)-9,17-Dihydroxy-3,10,15,18,20b-pentamethyl-1-oxo-3,4,5,6,9,10,14a,16a,17,18,19,20,20a,20b-tetradecahydro-1H-naphtho[1,2-c]oxacyclohexadecin-8-carbonsä ure [German] [ACD/IUPAC Name]
(3R,7Z,9R,10S,11E,13E,14aS,16aR,17R,18S,20aS,20bR)-9,17-Dihydroxy-3,10,15,18,20b-pentamethyl-1-oxo-3,4,5,6,9,10,14a,16a,17,18,19,20,20a,20b-tetradecahydro-1H-naphtho[1,2-c]oxacyclohexadecine-8-carboxy lic acid [ACD/IUPAC Name]
1H-Naphth[1,2-c]oxacyclohexadecin-8-carboxylic acid, 3,4,5,6,9,10,14a,16a,17,18,19,20,20a,20b-tetradecahydro-9,17-dihydroxy-3,10,15,18,20b-pentamethyl-1-oxo-, (3R,7Z,9R,10S,11E,13E,14aS,16aR,17R,18S,2 0aS,20bR)- [ACD/Index Name]
Acide (3R,7Z,9R,10S,11E,13E,14aS,16aR,17R,18S,20aS,20bR)-9,17-dihydroxy-3,10,15,18,20b-pentaméthyl-1-oxo-3,4,5,6,9,10,14a,16a,17,18,19,20,20a,20b-tétradécahydro-1H-naphto[1,2-c]oxacyclohexadécine-8-ca rboxylique [French] [ACD/IUPAC Name]
tubelactomicin A
(+)-tubelactomicin A
(3R,7Z,9R,10S,11E,13E,14aS,16aR,17R,18S,20aS,20bR)-9,17-dihydroxy-3,10,15,18,20b-pentamethyl-1-oxo-3,4,5,6,9,10,14a,16a,17,18,19,20,20a,20b-tetradecahydro-1H-naphtho[1,2-c]oxacyclohexadecine-8-carboxy
(3R,7Z,9R,10S,11E,13E,14aS,16aR,17R,18S,20aS,20bR)-9,17-dihydroxy-3,10,15,18,20b-pentamethyl-1-oxo-3,4,5,6,9,10,14a,16a,17,18,19,20,20a,20b-tetradecahydro-1H-naphtho[1,2-c]oxacyclohexadecine-8-carboxylic acid
lic acid
  • Miscellaneous

    • Chemical Class:

      A 16-membered macrolide which exhibits strong and specific antimicrobial activities against rapid-growing <ital>Mycobacteria</ital> including drug-resistant strains. It is isolated from the culture br oth of <ital>Nocardia</ital> sp.MK703-102F1 ChEBI CHEBI:66279
      A 16-membered macrolide which exhibits strong and specific antimicrobial activities against rapid-growing Mycobacteria including drug-resistant strains. It is isolated from the culture broth of Nocard ia sp.MK703-102F1 ChEBI CHEBI:66279

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

Density: 1.1±0.1 g/cm3
Boiling Point: 685.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 115.0±6.0 kJ/mol
Flash Point: 221.4±25.0 °C
Index of Refraction: 1.518
Molar Refractivity: 135.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 586.72
ACD/KOC (pH 5.5): 1754.94
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 9.22
ACD/KOC (pH 7.4): 27.58
Polar Surface Area: 104 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 445.4±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-019  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  0.1822
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.989E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -11.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8963
   Biowin2 (Non-Linear Model)     :   0.7914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7364  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8656  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4165
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0025
 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):  5.95E-014 Pa (4.46E-016 mm Hg)
  Log Koa (Koawin est  ): 16.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04E+007 
       Octanol/air (Koa) model:  5.48E+003 
   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 = 304.4159 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.298 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    82.393753 E-17 cm3/molecule-sec
      Half-Life =     0.014 Days (at 7E11 mol/cm3)
      Half-Life =     20.029 Min
   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    :  1933
      Log Koc:  3.286 

 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: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.002E+010  hours   (8.344E+008 days)
    Half-Life from Model Lake : 2.184E+011  hours   (9.102E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.00881         0.239        1000       
   Water     13.5            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  18.7            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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