ChemSpider 2D Image | [(1S,4aS,4bR,6aS,10aS,10bR,12aS)-1-Formyl-4b,7,7,10a,12a-pentamethyl-12-oxo-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-2-chrysenyl]methyl acetate | C27H40O4

[(1S,4aS,4bR,6aS,10aS,10bR,12aS)-1-Formyl-4b,7,7,10a,12a-pentamethyl-12-oxo-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-2-chrysenyl]methyl acetate

  • Molecular FormulaC27H40O4
  • Average mass428.604 Da
  • Monoisotopic mass428.292664 Da
  • ChemSpider ID40256921

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

[(1S,4aS,4bR,6aS,10aS,10bR,12aS)-1-Formyl-4b,7,7,10a,12a-pentamethyl-12-oxo-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-2-chrysenyl]methyl acetate [ACD/IUPAC Name]
[(1S,4aS,4bR,6aS,10aS,10bR,12aS)-1-Formyl-4b,7,7,10a,12a-pentamethyl-12-oxo-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-2-chrysenyl]methyl-acetat [German] [ACD/IUPAC Name]
1-Chrysenecarboxaldehyde, 2-[(acetyloxy)methyl]-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-4b,7,7,10a,12a-pentamethyl-12-oxo-, (1S,4aS,4bR,6aS,10aS,10bR,12aS)- [ACD/Index Name]
Acétate de [(1S,4aS,4bR,6aS,10aS,10bR,12aS)-1-formyl-4b,7,7,10a,12a-pentaméthyl-12-oxo-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadécahydro-2-chrysényl]méthyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 215.2±30.2 °C
Index of Refraction: 1.529
Molar Refractivity: 122.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 6.76
ACD/BCF (pH 5.5): 81074.99
ACD/KOC (pH 5.5): 113595.54
ACD/LogD (pH 7.4): 6.76
ACD/BCF (pH 7.4): 81074.99
ACD/KOC (pH 7.4): 113595.54
Polar Surface Area: 60 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 397.0±3.0 cm3

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