ChemSpider 2D Image | (1'R,2S,3R,4'S,5S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-3,21',24'-trihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracycl o[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2-methylpropanoate | C38H54O10

(1'R,2S,3R,4'S,5S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-3,21',24'-trihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracycl o[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tetraen]-12'-yl 2-methylpropanoate

  • Molecular FormulaC38H54O10
  • Average mass670.829 Da
  • Monoisotopic mass670.371704 Da
  • ChemSpider ID8006956

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1'R,2S,3R,4'S,5S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-3,21',24'-trihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracycl ;o[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tetraen]-12'-yl 2-methylpropanoate [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 820.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.7±6.0 kJ/mol
Flash Point: 249.0±27.8 °C
Index of Refraction: 1.577
Molar Refractivity: 179.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 6.54
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10878.16
ACD/KOC (pH 5.5): 26974.63
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10878.00
ACD/KOC (pH 7.4): 26974.24
Polar Surface Area: 141 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 542.4±5.0 cm3

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