ChemSpider 2D Image | (4aS,4bS,6R,6aS,7R,10aR,10bR,12aR)-7,8-Diformyl-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl acetate | C27H40O4

(4aS,4bS,6R,6aS,7R,10aR,10bR,12aR)-7,8-Diformyl-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl acetate

  • Molecular FormulaC27H40O4
  • Average mass428.604 Da
  • Monoisotopic mass428.292664 Da
  • ChemSpider ID58842227

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4aS,4bS,6R,6aS,7R,10aR,10bR,12aR)-7,8-Diformyl-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl acetate [ACD/IUPAC Name]
(4aS,4bS,6R,6aS,7R,10aR,10bR,12aR)-7,8-Diformyl-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl-acetat [German] [ACD/IUPAC Name]
1,2-Chrysenedicarboxaldehyde, 12-(acetyloxy)-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-4b,7,7,10a,12a-pentamethyl-, (1R,4aR,4bR,6aR,10aS,10bS,12R,12aS)- [ACD/Index Name]
Acétate de (4aS,4bS,6R,6aS,7R,10aR,10bR,12aR)-7,8-diformyl-1,1,4a,6a,10b-pentaméthyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadécahydro-6-chrysényle [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: 505.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 213.4±30.2 °C
Index of Refraction: 1.532
Molar Refractivity: 121.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.25
ACD/LogD (pH 5.5): 6.74
ACD/BCF (pH 5.5): 78693.76
ACD/KOC (pH 5.5): 111197.23
ACD/LogD (pH 7.4): 6.74
ACD/BCF (pH 7.4): 78693.76
ACD/KOC (pH 7.4): 111197.23
Polar Surface Area: 60 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 42.3±5.0 dyne/cm
Molar Volume: 390.5±5.0 cm3

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