ChemSpider 2D Image | (1S,2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-Acetoxy-2-acetyl-7-ethyl-3-[(3-hydroxypentanoyl)oxy]-4b,7,10a,12a-tetramethyloctadecahydro-1-chrysenecarboxylic acid | C34H54O8

(1S,2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-Acetoxy-2-acetyl-7-ethyl-3-[(3-hydroxypentanoyl)oxy]-4b,7,10a,12a-tetramethyloctadecahydro-1-chrysenecarboxylic acid

  • Molecular FormulaC34H54O8
  • Average mass590.788 Da
  • Monoisotopic mass590.381897 Da
  • ChemSpider ID17612869

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(1S,2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-Acetoxy-2-acetyl-7-ethyl-3-[(3-hydroxypentanoyl)oxy]-4b,7,10a,12a-tetramethyloctadecahydro-1-chrysencarbonsäure [German] [ACD/IUPAC Name]
(1S,2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-Acetoxy-2-acetyl-7-ethyl-3-[(3-hydroxypentanoyl)oxy]-4b,7,10a,12a-tetramethyloctadecahydro-1-chrysenecarboxylic acid [ACD/IUPAC Name]
(2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-(acetyloxy)-7-ethyl-3-[(3-hydroxypentanoyl)oxy]-4b,7,10a,12a-tetramethyloctadecahydrochrysene-1-carboxylic acid
1-Chrysenecarboxylic acid, 2-acetyl-12-(acetyloxy)-7-ethyloctadecahydro-3-[(3-hydroxy-1-oxopentyl)oxy]-4b,7,10a,12a-tetramethyl-, (1S,2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)- [ACD/Index Name]
Acide (1S,2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-acétoxy-2-acétyl-7-éthyl-3-[(3-hydroxypentanoyl)oxy]-4b,7,10a,12a-tétraméthyloctadécahydro-1-chrysènecarboxylique [French] [ACD/IUPAC Name]
12R-acetoxy-16α-(3'-hydroxypentanoyloxy)-20,24-dimethyl-24-oxoscalaran-25β-oic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 672.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.0±6.0 kJ/mol
Flash Point: 202.4±25.0 °C
Index of Refraction: 1.534
Molar Refractivity: 158.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 1775.14
ACD/KOC (pH 5.5): 2514.80
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 36.55
ACD/KOC (pH 7.4): 51.78
Polar Surface Area: 127 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 508.6±5.0 cm3

Click to predict properties on the Chemicalize site


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