ChemSpider 2D Image | Milbemycin A4 | C32H46O7

Milbemycin A4

  • Molecular FormulaC32H46O7
  • Average mass542.703 Da
  • Monoisotopic mass542.324341 Da
  • ChemSpider ID8134647

  • 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

Milbemycin A4
(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-Ethyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pe ntacosa[10,14,16,22]tetraen]-2'-one [ACD/IUPAC Name]
(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-Ethyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tetraen]-2'-on [German]
(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-Ethyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tetraen]-2'-one
(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-éthyl-21',24'-dihydroxy-5,11',13',22'-tétraméthyl-3,4,5,6-tétrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatétracyclo[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tétraén]-2'-one [French]
51596-11-3 [RN]
Antibiotic B-41A4
(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-Ethyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pe ntacosa[10,14,16,22]tetraen]-2'-one
(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-Ethyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tetraen]-2'-one
(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,6',8,19-pentamethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-oneCHEBI:39228
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9BSH89E55Y [DBID]
UNII:9BSH89E55Y [DBID]
UNII-9BSH89E55Y [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Pesticide; Ether; Ester; Insecticide; Synthetic Compound Toxin, Toxin-Target Database T3D3887

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

Density: 1.2±0.1 g/cm3
Boiling Point: 732.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 122.1±6.0 kJ/mol
Flash Point: 233.3±26.4 °C
Index of Refraction: 1.574
Molar Refractivity: 149.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13607.51
ACD/KOC (pH 5.5): 31662.63
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13607.34
ACD/KOC (pH 7.4): 31662.24
Polar Surface Area: 94 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 451.4±5.0 cm3

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