ChemSpider 2D Image | (1'R,2R,4S,4'S,5S,6S,8'R,10'E,13'R,14'E,16'E,21'R,24'S)-4,21',24'-Trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methyl-2-penten-2-yl]-3,4,5,6-tetrahydro-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 | C36H52O8

(1'R,2R,4S,4'S,5S,6S,8'R,10'E,13'R,14'E,16'E,21'R,24'S)-4,21',24'-Trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methyl-2-penten-2-yl]-3,4,5,6-tetrahydro-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 FormulaC36H52O8
  • Average mass612.793 Da
  • Monoisotopic mass612.366211 Da
  • ChemSpider ID9933162

  • 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,2R,4S,4'S,5S,6S,8'R,10'E,13'R,14'E,16'E,21'R,24'S)-4,21',24'-Trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methyl-2-penten-2-yl]-3,4,5,6-tetrahydro-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]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 789.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.8±6.0 kJ/mol
Flash Point: 243.8±26.4 °C
Index of Refraction: 1.579
Molar Refractivity: 168.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 39935.61
ACD/KOC (pH 5.5): 68428.43
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 39935.13
ACD/KOC (pH 7.4): 68427.60
Polar Surface Area: 115 Å2
Polarizability: 66.9±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 507.2±5.0 cm3

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