Found 1 result

Search term: LRXQRNMFQNUVGL (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (1S,4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-Acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl 3-hydroxybutanoate | C30H48O5

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

  • Molecular FormulaC30H48O5
  • Average mass488.699 Da
  • Monoisotopic mass488.350189 Da
  • ChemSpider ID81424449

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1S,4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-Acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl 3-hydroxybutanoate [ACD/IUPAC Name]
(1S,4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-Acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl-3-hydroxybutanoat [German] [ACD/IUPAC Name]
3-Hydroxybutanoate de (1S,4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-acétyl-1-éthyl-9-hydroxy-1,4a,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]
Butanoic acid, 3-hydroxy-, (1S,4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydro-9-hydroxy-1,4a,6a,10b-tetramethyl-6-chrysenyl ester [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: 597.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.1±6.0 kJ/mol
Flash Point: 185.7±23.6 °C
Index of Refraction: 1.542
Molar Refractivity: 137.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22047.19
ACD/KOC (pH 5.5): 44725.79
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22047.17
ACD/KOC (pH 7.4): 44725.74
Polar Surface Area: 84 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 436.9±5.0 cm3

Click to predict properties on the Chemicalize site


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