ChemSpider 2D Image | (1'R,2R,4'S,5S,6R,8'R,10'E,12'R,13'S,14'E,16'E,20'S,24'S)-6-Ethyl-24'-hydroxy-5,11',13',22'-tetramethyl-2',21'-dioxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~] pentacosa[10,14,16,22]tetraene]-12'-carboxylic acid | C33H44O9

(1'R,2R,4'S,5S,6R,8'R,10'E,12'R,13'S,14'E,16'E,20'S,24'S)-6-Ethyl-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]tetraene]-12'-carboxylic acid

  • Molecular FormulaC33H44O9
  • Average mass584.697 Da
  • Monoisotopic mass584.298523 Da
  • ChemSpider ID9192539

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1'R,2R,4'S,5S,6R,8'R,10'E,12'R,13'S,14'E,16'E,20'S,24'S)-6-Ethyl-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]tetraene]-12'-carboxylic acid [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 804.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.3±6.0 kJ/mol
Flash Point: 256.2±27.8 °C
Index of Refraction: 1.582
Molar Refractivity: 153.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 63.16
ACD/KOC (pH 5.5): 253.89
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 4.70
Polar Surface Area: 129 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 460.9±5.0 cm3

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