ChemSpider 2D Image | (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-12',21',24'-trihydroxy-5,11',13',22'-tetramethyl-5,6-dihydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4, 8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-2'-one | C34H48O8

(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-12',21',24'-trihydroxy-5,11',13',22'-tetramethyl-5,6-dihydro-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

  • Molecular FormulaC34H48O8
  • Average mass584.740 Da
  • Monoisotopic mass584.334900 Da
  • ChemSpider ID10128284

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 12 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'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-12',21',24'-trihydroxy-5,11',13',22'-tetramethyl-5,6-dihydro-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 [ACD/IUPAC Name]
Avermectin B1a aglycone

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

C11979 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 777.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 128.9±6.0 kJ/mol
Flash Point: 244.2±26.4 °C
Index of Refraction: 1.587
Molar Refractivity: 159.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3361.66
ACD/KOC (pH 5.5): 11638.61
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3361.61
ACD/KOC (pH 7.4): 11638.46
Polar Surface Area: 115 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 475.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement