ChemSpider 2D Image | 4-({(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[(3-Carboxypropanoyl)oxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydro-2-picenyl}methoxy)-4-oxobutanoic a cid | C38H58O8

4-({(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[(3-Carboxypropanoyl)oxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydro-2-picenyl}methoxy)-4-oxobutanoic a cid

  • Molecular FormulaC38H58O8
  • Average mass642.862 Da
  • Monoisotopic mass642.413147 Da
  • ChemSpider ID25054572

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

4-({(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[(3-Carboxypropanoyl)oxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydro-2-picenyl}methoxy)-4-oxobutanoic a cid [ACD/IUPAC Name]
4-({(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[(3-Carboxypropanoyl)oxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydro-2-picenyl}methoxy)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-({(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[(3-carboxypropanoyl)oxy]-2,4a,6a,9,9,12a,14a-heptaméthyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydro-2-picényl}méthoxy)-4-oxobuta noïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[[(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxy-1-oxopropoxy)-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-eicosahydro-2,4a,6a,9,9,12a,14a-heptamethyl-2-picenyl]meth yl] ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 719.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 114.5±6.0 kJ/mol
Flash Point: 213.2±26.4 °C
Index of Refraction: 1.553
Molar Refractivity: 174.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 10.18
ACD/LogD (pH 5.5): 7.57
ACD/BCF (pH 5.5): 96856.09
ACD/KOC (pH 5.5): 30004.92
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 315.03
ACD/KOC (pH 7.4): 97.59
Polar Surface Area: 127 Å2
Polarizability: 69.1±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 544.7±5.0 cm3

Click to predict properties on the Chemicalize site


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