ChemSpider 2D Image | (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl]-4,7-dihydroxy-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred nam e) | C34H46O15

(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl]-4,7-dihydroxy-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred nam e)

  • Molecular FormulaC34H46O15
  • Average mass694.720 Da
  • Monoisotopic mass694.283691 Da
  • ChemSpider ID78439819

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylen-6-phenylhexyl]-4,7-dihydroxy-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octan-3,4,5-tricarbonsäure (non-preferred name) [German] [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl]-4,7-dihydroxy-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred nam e) [ACD/IUPAC Name]
Acide (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acétoxy-5-méthyl-3-méthylène-6-phénylhexyl]-4,7-dihydroxy-6-[(3-hydroxy-6-méthyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylique (non-preferred name) [French] [ACD/IUPAC Name]
Squalestatin W1

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

Density: 1.4±0.1 g/cm3
Boiling Point: 881.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.1±3.0 kJ/mol
Flash Point: 272.2±27.8 °C
Index of Refraction: 1.590
Molar Refractivity: 168.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 4
ACD/LogP: 8.50
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 244 Å2
Polarizability: 66.8±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 499.4±5.0 cm3

Click to predict properties on the Chemicalize site


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