ChemSpider 2D Image | Avermectin A1a, 25-cyclohexyl-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-oxo- | C50H74O14

Avermectin A1a, 25-cyclohexyl-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-oxo-

  • Molecular FormulaC50H74O14
  • Average mass899.114 Da
  • Monoisotopic mass898.507874 Da
  • ChemSpider ID9150214

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(1'R,2R,4'S,5S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'S,24'S)-6-Cyclohexyl-24'-hydroxy-5,11',13',22'-tetramethyl-2',21'-dioxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020 ,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-arabino-hexopyranoside [ACD/IUPAC Name]
220119-16-4 [RN]
Avermectin A1a, 25-cyclohexyl-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-oxo-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 971.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.4±6.0 kJ/mol
Flash Point: 275.7±27.8 °C
Index of Refraction: 1.571
Molar Refractivity: 236.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67593.81
ACD/KOC (pH 5.5): 99730.48
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 67591.66
ACD/KOC (pH 7.4): 99727.31
Polar Surface Area: 167 Å2
Polarizability: 93.8±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 720.4±5.0 cm3

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