ChemSpider 2D Image | Methymycin | C25H43NO7

Methymycin

  • Molecular FormulaC25H43NO7
  • Average mass469.611 Da
  • Monoisotopic mass469.303955 Da
  • ChemSpider ID4445264

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(3R,4S,5S,7R,9E,11S,12R)-12-Ethyl-11-hydroxy-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranoside [ACD/IUPAC Name]
(3R,4S,5S,7R,9E,11S,12R)-12-Ethyl-11-hydroxy-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl-3,4,6-tridesoxy-3-(dimethylamino)-β-D-xylo-hexopyranosid [German] [ACD/IUPAC Name]
3,4,6-Tridésoxy-3-(diméthylamino)-β-D-xylo-hexopyranoside de (3R,4S,5S,7R,9E,11S,12R)-12-éthyl-11-hydroxy-3,5,7,11-tétraméthyl-2,8-dioxooxacyclododéc-9-én-4-yle [French] [ACD/IUPAC Name]
497-72-3 [RN]
Methymycin
Oxacyclododec-9-ene-2,8-dione, 12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-4-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (3R,4S,5S,7R,9E,11S,12R)- [ACD/Index Name]
(3R,4S,5S,7R,9E,11S,- 12R)-12-ETHYL-11- HYDROXY-3,5,7,11-TETRAMETHYL-4-[[3,4,6- TRIDEOXY-3-(DIMETHYLAMINO)-D-XYLOHEXOPYRANOSYL] OXY]-OXACYCLODODEC-9-ENE-2,8-DIONE
(3R,4S,5S,7R,9E,11S,12R)-4-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
(3R,4S,5S,7R,9E,11S,12R)-4-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
(3R,4S,5S,7R,9E,11S,12R)-4-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
More...

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

16QGD97DXG [DBID]
C11996 [DBID]
nchembio822-comp1 [DBID]
UNII-16QGD97DXG [DBID]
  • Miscellaneous

    • Chemical Class:

      A twelve-membered macrolide antibiotic that is biosynthesised by <ital>Streptomyces venezuelae</ital>. ChEBI CHEBI:29630
      A twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. ChEBI CHEBI:29630

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

Density: 1.1±0.1 g/cm3
Boiling Point: 631.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.1±6.0 kJ/mol
Flash Point: 336.0±31.5 °C
Index of Refraction: 1.522
Molar Refractivity: 125.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.64
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 12.92
ACD/KOC (pH 7.4): 134.87
Polar Surface Area: 106 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 412.9±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-015  (Modified Grain method)
    MP  (exp database):  196 deg C
    Subcooled liquid VP: 6.86E-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):  4.066
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5563.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -17.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2202
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9548  (months      )
   Biowin4 (Primary Survey Model) :   3.0455  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1399
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8174
 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):  9.15E-012 Pa (6.86E-014 mm Hg)
  Log Koa (Koawin est  ): 21.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E+005 
       Octanol/air (Koa) model:  1.15E+009 
   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 = 227.0620 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  10
      Log Koc:  1.000 

 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 = 2.409 (BCF = 256.2)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.21E+016  hours   (9.21E+014 days)
    Half-Life from Model Lake : 2.411E+017  hours   (1.005E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       1.16e-006       1.12         1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

Click to predict properties on the Chemicalize site


Advertisement