ChemSpider 2D Image | (1S,4aS,10aR)-6-Acetoxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenecarboxylic (4aS,10aR)-6-acetoxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenecarboxylic anhydride (non-pr eferred name) | C38H46O7

(1S,4aS,10aR)-6-Acetoxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenecarboxylic (4aS,10aR)-6-acetoxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenecarboxylic anhydride (non-pr eferred name)

  • Molecular FormulaC38H46O7
  • Average mass614.768 Da
  • Monoisotopic mass614.324341 Da
  • ChemSpider ID23258912

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1S,4aS,10aR)-6-(acetyloxy)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic (4aS,10aR)-6-(acetyloxy)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic anhydride (non-preferred name)
(1S,4aS,10aR)-6-Acetoxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrencarbonsäure(4aS,10aR)-6-acetoxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrencarbonsäureanhydrid (non-prefe rred name) [German] [ACD/IUPAC Name]
(1S,4aS,10aR)-6-Acetoxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenecarboxylic (4aS,10aR)-6-acetoxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenecarboxylic anhydride (non-pr eferred name) [ACD/IUPAC Name]
Anhydride (1S,4aS,10aR)-6-acétoxy-1,4a-diméthyl-1,2,3,4,4a,9,10,10a-octahydro-1-phénanthrènecarboxylique-(4aS,10aR)-6-acétoxy-1,4a-diméthyl-1,2,3,4,4a,9,10,10a-octahydro-1-phénanthrènecarboxylique (no n-preferred name) [French] [ACD/IUPAC Name]
2,6-dimethyl-13-methylcarbonyloxy-(2S)-tricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-6-carboxylic 2,6-dimethyl-13-methylcarbonyloxy-(2S,6S,7R)-tricyclo[8.4.0.02,7]tetradeca-1(14),10,12-triene-6-carboxylic anhydride
2,6-dimethyl-13-methylcarbonyloxy-(2S)-tricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-6-carboxylic 2,6-dimethyl-13-methylcarbonyloxy-(2S,6S,7R)-tricyclo[8.4.0.02,7]tetradeca-1(14),10,12-triene-6-carboxylic anhydride2,6-dimethyl-13-methylcarbonyloxy-(2S,6S,7R)-tricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-6-carboxylic 2,6-dimethyl-13-methylcarbonyloxy-(2S,7R)-tricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-6-carboxylic anhydride
CHEMBL191965

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

Density: 1.2±0.1 g/cm3
Boiling Point: 695.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 284.6±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 169.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 8.78
ACD/LogD (pH 5.5): 8.50
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1000464.56
ACD/LogD (pH 7.4): 8.50
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1000464.56
Polar Surface Area: 96 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 525.4±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement