ChemSpider 2D Image | (4aR,4bS,6S,6aR,10aS,10bR,12aS)-8-Acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl acetate | C27H40O5

(4aR,4bS,6S,6aR,10aS,10bR,12aS)-8-Acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl acetate

  • Molecular FormulaC27H40O5
  • Average mass444.603 Da
  • Monoisotopic mass444.287567 Da
  • ChemSpider ID35517132

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4aR,4bS,6S,6aR,10aS,10bR,12aS)-8-Acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl acetate [ACD/IUPAC Name]
(4aR,4bS,6S,6aR,10aS,10bR,12aS)-8-Acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl-acetat [German] [ACD/IUPAC Name]
3(4H)-Chrysenone, 2-acetyl-12-(acetyloxy)-4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-, (4aS,4bR,6aS,10aR,10bS,12S,12aR)- [ACD/Index Name]
Acétate de (4aR,4bS,6S,6aR,10aS,10bR,12aS)-8-acétyl-4a-(hydroxyméthyl)-1,1,6a,10b-tétraméthyl-9-oxo-1,2,3,4,4a,4b,5,6,6a,9,10,10a,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: 560.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.9±6.0 kJ/mol
Flash Point: 179.8±23.6 °C
Index of Refraction: 1.544
Molar Refractivity: 122.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3200.97
ACD/KOC (pH 5.5): 11237.66
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3200.97
ACD/KOC (pH 7.4): 11237.66
Polar Surface Area: 81 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 386.9±5.0 cm3

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