ChemSpider 2D Image | (4aR,4bS,6S,6aR,9R,10aS,10bR,12aS)-8-Acetyl-9-hydroxy-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl acetate | C27H42O5

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

  • Molecular FormulaC27H42O5
  • Average mass446.619 Da
  • Monoisotopic mass446.303223 Da
  • ChemSpider ID35517133

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4aR,4bS,6S,6aR,9R,10aS,10bR,12aS)-8-Acetyl-9-hydroxy-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-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,9R,10aS,10bR,12aS)-8-Acetyl-9-hydroxy-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl-acetat [German] [ACD/IUPAC Name]
Acétate de (4aR,4bS,6S,6aR,9R,10aS,10bR,12aS)-8-acétyl-9-hydroxy-4a-(hydroxyméthyl)-1,1,6a,10b-tétraméthyl-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadécahydro-6-chrysényle [French] [ACD/IUPAC Name]
Ethanone, 1-[(3R,4aS,4bR,6aS,10aR,10bS,12S,12aR)-12-(acetyloxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-3-hydroxy-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-2-chrysenyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 555.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.2±6.0 kJ/mol
Flash Point: 176.8±23.6 °C
Index of Refraction: 1.550
Molar Refractivity: 123.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2261.81
ACD/KOC (pH 5.5): 8764.28
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2261.81
ACD/KOC (pH 7.4): 8764.27
Polar Surface Area: 84 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 388.0±5.0 cm3

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