ChemSpider 2D Image | (1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-Acetoxy-2-acetyl-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyloctadecahydro-3-chrysenyl propionate | C32H50O6

(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-Acetoxy-2-acetyl-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyloctadecahydro-3-chrysenyl propionate

  • Molecular FormulaC32H50O6
  • Average mass530.736 Da
  • Monoisotopic mass530.360718 Da
  • ChemSpider ID8657542

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-Acetoxy-2-acetyl-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyloctadecahydro-3-chrysenyl propionate [ACD/IUPAC Name]
(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-Acetoxy-2-acetyl-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyloctadecahydro-3-chrysenylpropionat [German] [ACD/IUPAC Name]
1-Chrysenecarboxaldehyde, 2-acetyl-12-(acetyloxy)-7-ethyloctadecahydro-4b,7,10a,12a-tetramethyl-3-(1-oxopropoxy)-, (1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)- [ACD/Index Name]
Propionate de (1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-acétoxy-2-acétyl-7-éthyl-1-formyl-4b,7,10a,12a-tétraméthyloctadécahydro-3-chrysényle [French] [ACD/IUPAC Name]
acetoxypropanoyloxydimethyloxoscalaranal
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL474077/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 574.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 237.0±30.2 °C
Index of Refraction: 1.519
Molar Refractivity: 146.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 8.01
ACD/LogD (pH 5.5): 7.52
ACD/BCF (pH 5.5): 304147.13
ACD/KOC (pH 5.5): 292661.31
ACD/LogD (pH 7.4): 7.52
ACD/BCF (pH 7.4): 304147.13
ACD/KOC (pH 7.4): 292661.31
Polar Surface Area: 87 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 481.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement