ChemSpider 2D Image | {(1'R,2S,3R,4'S,5S,6S,8'R,10'E,13'R,14'E,16'E,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-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]tetraen]-22'-yl}methyl 3-methylbutanoate | C39H56O10

{(1'R,2S,3R,4'S,5S,6S,8'R,10'E,13'R,14'E,16'E,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-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]-22'-yl}methyl 3-methylbutanoate

  • Molecular FormulaC39H56O10
  • Average mass684.856 Da
  • Monoisotopic mass684.387329 Da
  • ChemSpider ID8525086

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 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,13'R,14'E,16'E,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-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]-22'-yl}methyl 3-methylbutanoate [ACD/IUPAC Name]
VM47704

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

Density: 1.2±0.1 g/cm3
Boiling Point: 831.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 137.5±6.0 kJ/mol
Flash Point: 250.6±27.8 °C
Index of Refraction: 1.575
Molar Refractivity: 184.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 7.82
ACD/LogD (pH 5.5): 6.35
ACD/BCF (pH 5.5): 39307.66
ACD/KOC (pH 5.5): 67656.55
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 39306.71
ACD/KOC (pH 7.4): 67654.92
Polar Surface Area: 141 Å2
Polarizability: 73.1±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 557.8±5.0 cm3

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