ChemSpider 2D Image | Avermectin A1a | C49H74O14

Avermectin A1a

  • Molecular FormulaC49H74O14
  • Average mass887.104 Da
  • Monoisotopic mass886.507874 Da
  • ChemSpider ID16739776
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 20 defined stereocentres


More details:






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

(1'R,2S,4'S,5S,6R,8'R,10'E,12'R,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-24'-hydroxy-21'-methoxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1 ;4,8.020,24]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-3-O-methyl-α-L-lyxo-hexopyranoside [ACD/IUPAC Name]
65195-51-9 [RN]
Avermectin A1a

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 927.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 153.1±6.0 kJ/mol
Flash Point: 261.5±27.8 °C
Index of Refraction: 1.562
Molar Refractivity: 235.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 6.49
ACD/BCF (pH 5.5): 50057.27
ACD/KOC (pH 5.5): 80437.92
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 50056.67
ACD/KOC (pH 7.4): 80436.95
Polar Surface Area: 159 Å2
Polarizability: 93.3±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 726.4±5.0 cm3

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