ChemSpider 2D Image | Methyl [(2S,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetoxy-2-(acetoxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxooctadecahydro-2-chrysenyl]acetate | C31H48O7

Methyl [(2S,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetoxy-2-(acetoxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxooctadecahydro-2-chrysenyl]acetate

  • Molecular FormulaC31H48O7
  • Average mass532.709 Da
  • Monoisotopic mass532.340027 Da
  • ChemSpider ID9596132

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

[(2S,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-Acétoxy-2-(acétoxyméthyl)-4a,4b,7,7,10a-pentaméthyl-1-oxooctadécahydro-2-chrysényl]acétate de méthyle [French] [ACD/IUPAC Name]
2-Chryseneacetic acid, 8-(acetyloxy)-2-[(acetyloxy)methyl]octadecahydro-4a,4b,7,7,10a-pentamethyl-1-oxo-, methyl ester, (2S,4aR,4bR,6aR,8S,10aR,10bR,12aS)- [ACD/Index Name]
Methyl [(2S,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetoxy-2-(acetoxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxooctadecahydro-2-chrysenyl]acetate [ACD/IUPAC Name]
methyl {(2S,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-(acetyloxy)-2-[(acetyloxy)methyl]-4a,4b,7,7,10a-pentamethyl-1-oxooctadecahydrochrysen-2-yl}acetate
Methyl-[(2S,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetoxy-2-(acetoxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxooctadecahydro-2-chrysenyl]acetat [German] [ACD/IUPAC Name]
((4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-Acetoxy-2-acetoxymethyl-4a,4b,7,7,10a-pentamethyl-1-oxo-octadecahydro-chrysen-2-yl)-acetic acid methyl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 562.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 232.5±28.8 °C
Index of Refraction: 1.521
Molar Refractivity: 143.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 6.68
ACD/BCF (pH 5.5): 70280.16
ACD/KOC (pH 5.5): 102551.83
ACD/LogD (pH 7.4): 6.68
ACD/BCF (pH 7.4): 70280.16
ACD/KOC (pH 7.4): 102551.83
Polar Surface Area: 96 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 469.9±5.0 cm3

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