ChemSpider 2D Image | (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-Trihydroxy-3,11,11,14-tetramethyl-7-[(trityloxy)methyl]tetracyclo[7.5.1.0~1,5~.0~10,12~]pentadeca-2,7-dien-15-one | C39H42O5

(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-Trihydroxy-3,11,11,14-tetramethyl-7-[(trityloxy)methyl]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

  • Molecular FormulaC39H42O5
  • Average mass590.748 Da
  • Monoisotopic mass590.303223 Da
  • ChemSpider ID8778876

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-Trihydroxy-3,11,11,14-tetramethyl-7-[(trityloxy)methyl]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-on [German] [ACD/IUPAC Name]
(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-Trihydroxy-3,11,11,14-tetramethyl-7-[(trityloxy)methyl]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one [ACD/IUPAC Name]
(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-Trihydroxy-3,11,11,14-tétraméthyl-7-[(trityloxy)méthyl]tétracyclo[7.5.1.01,5.010,12]pentadéca-2,7-dién-15-one [French] [ACD/IUPAC Name]
1H-2,8a-Methanocyclopenta[a]cyclopropa[e]cyclodecen-11-one, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a,6-trihydroxy-1,1,7,9-tetramethyl-4-[(triphenylmethoxy)methyl]-, (1aR,2S,5R,5aR,6S,8aS,9R,10aR)- [ACD/Index 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: 696.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 213.8±25.0 °C
Index of Refraction: 1.665
Molar Refractivity: 171.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 9.33
ACD/LogD (pH 5.5): 8.63
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1182486.88
ACD/LogD (pH 7.4): 8.63
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1182445.38
Polar Surface Area: 87 Å2
Polarizability: 67.8±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 460.5±5.0 cm3

Click to predict properties on the Chemicalize site


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