ChemSpider 2D Image | Methyl (1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(acetoxymethyl)-1-formyl-4b,7,7,12a-tetramethyl-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-2-chrysenecarboxylate | C28H42O5

Methyl (1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(acetoxymethyl)-1-formyl-4b,7,7,12a-tetramethyl-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-2-chrysenecarboxylate

  • Molecular FormulaC28H42O5
  • Average mass458.630 Da
  • Monoisotopic mass458.303223 Da
  • ChemSpider ID24637983
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(Acétoxyméthyl)-1-formyl-4b,7,7,12a-tétraméthyl-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadécahydro-2-chrysènecarboxylate de méthyle [French] [ACD/IUPAC Name]
2-Chrysenecarboxylic acid, 10a-[(acetyloxy)methyl]-1-formyl-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-4b,7,7,12a-tetramethyl-, methyl ester, (1R,4aS,4bS,6aS,10aR,10bS,12aS)- [ACD/Index Name]
Methyl (1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(acetoxymethyl)-1-formyl-4b,7,7,12a-tetramethyl-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-2-chrysenecarboxylate [ACD/IUPAC Name]
Methyl-(1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(acetoxymethyl)-1-formyl-4b,7,7,12a-tetramethyl-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-2-chrysencarboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 515.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 216.2±26.0 °C
Index of Refraction: 1.527
Molar Refractivity: 128.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.59
ACD/LogD (pH 5.5): 7.13
ACD/BCF (pH 5.5): 153556.38
ACD/KOC (pH 5.5): 179435.22
ACD/LogD (pH 7.4): 7.13
ACD/BCF (pH 7.4): 153556.38
ACD/KOC (pH 7.4): 179435.22
Polar Surface Area: 70 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 418.1±3.0 cm3

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