Found 9 results

Search term: MF = 'C_{33}H_{46}O_{14}'
ChemSpider 2D Image | (1S,3S,4S,5R,6R,7R)-4,7-Dihydroxy-6-[(3-hydroxy-4,6-dimethyloctanoyl)oxy]-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred name) | C33H46O14

(1S,3S,4S,5R,6R,7R)-4,7-Dihydroxy-6-[(3-hydroxy-4,6-dimethyloctanoyl)oxy]-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred name)

  • Molecular FormulaC33H46O14
  • Average mass666.710 Da
  • Monoisotopic mass666.288757 Da
  • ChemSpider ID78445413

  • defined stereocentres - 8 of 11 defined stereocentres

More details:

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

(1S,3S,4S,5R,6R,7R)-4,7-Dihydroxy-6-[(3-hydroxy-4,6-dimethyloctanoyl)oxy]-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylen-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octan-3,4,5-tricarbonsäure (non-preferred name) [German] [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-4,7-Dihydroxy-6-[(3-hydroxy-4,6-dimethyloctanoyl)oxy]-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred name) [ACD/IUPAC Name]
Acide (1S,3S,4S,5R,6R,7R)-4,7-dihydroxy-6-[(3-hydroxy-4,6-diméthyloctanoyl)oxy]-1-[(4S,5R)-4-hydroxy-5-méthyl-3-méthylène-6-phénylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylique (non-prefer red name) [French] [ACD/IUPAC Name]
Squalestatin U2

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

Density: 1.4±0.1 g/cm3
Boiling Point: 871.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.6±3.0 kJ/mol
Flash Point: 271.4±27.8 °C
Index of Refraction: 1.599
Molar Refractivity: 163.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 4
ACD/LogP: 7.92
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 238 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 478.5±5.0 cm3

Click to predict properties on the Chemicalize site


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