ChemSpider 2D Image | (2R,2aR,5aS,5bR,7aS,11aS,11bR,13S,13aS)-3-Acetyl-2-hydroxy-5b,8,8,11a-tetramethyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-1H-cyclobuta[i]chrysen-13-yl acetate | C28H42O4

(2R,2aR,5aS,5bR,7aS,11aS,11bR,13S,13aS)-3-Acetyl-2-hydroxy-5b,8,8,11a-tetramethyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-1H-cyclobuta[i]chrysen-13-yl acetate

  • Molecular FormulaC28H42O4
  • Average mass442.631 Da
  • Monoisotopic mass442.308319 Da
  • ChemSpider ID35516782

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,2aR,5aS,5bR,7aS,11aS,11bR,13S,13aS)-3-Acetyl-2-hydroxy-5b,8,8,11a-tetramethyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-1H-cyclobuta[i]chrysen-13-yl acetate [ACD/IUPAC Name]
(2R,2aR,5aS,5bR,7aS,11aS,11bR,13S,13aS)-3-Acetyl-2-hydroxy-5b,8,8,11a-tetramethyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-1H-cyclobuta[i]chrysen-13-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2R,2aR,5aS,5bR,7aS,11aS,11bR,13S,13aS)-3-acétyl-2-hydroxy-5b,8,8,11a-tétraméthyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadécahydro-1H-cyclobuta[i]chrysén-13-yle [French] [ACD/IUPAC Name]
Ethanone, 1-[(2R,2aR,5aS,5bR,7aS,11aS,11bR,13S,13aS)-13-(acetyloxy)-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-2-hydroxy-5b,8,8,11a-tetramethyl-1H-cyclobuta[i]chrysen-3-yl]- [ACD/Index 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: 543.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.5±6.0 kJ/mol
Flash Point: 172.5±23.6 °C
Index of Refraction: 1.554
Molar Refractivity: 124.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 33232.21
ACD/KOC (pH 5.5): 59995.09
ACD/LogD (pH 7.4): 6.25
ACD/BCF (pH 7.4): 33232.21
ACD/KOC (pH 7.4): 59995.09
Polar Surface Area: 64 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 388.6±5.0 cm3

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