ChemSpider 2D Image | (2R,4aS,6aS,10S,12aS,14aS)-10-Hydroxy-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-picenecarboxylic acid | C30H48O3

(2R,4aS,6aS,10S,12aS,14aS)-10-Hydroxy-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-picenecarboxylic acid

  • Molecular FormulaC30H48O3
  • Average mass456.700 Da
  • Monoisotopic mass456.360352 Da
  • ChemSpider ID30811880
  • defined stereocentres - 6 of 8 defined stereocentres


More details:






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

(2R,4aS,6aS,10S,12aS,14aS)-10-Hydroxy-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-picencarbonsäure [German] [ACD/IUPAC Name]
(2R,4aS,6aS,10S,12aS,14aS)-10-Hydroxy-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-picenecarboxylic acid [ACD/IUPAC Name]
2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-eicosahydro-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-, (2R,4aS,6aS,10S,12aS,14aS)- [ACD/Index Name]
Acide (2R,4aS,6aS,10S,12aS,14aS)-10-hydroxy-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-picènecarboxylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 553.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.9±6.0 kJ/mol
Flash Point: 302.5±26.6 °C
Index of Refraction: 1.557
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 8.99
ACD/LogD (pH 5.5): 8.02
ACD/BCF (pH 5.5): 476458.16
ACD/KOC (pH 5.5): 240605.05
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 7654.81
ACD/KOC (pH 7.4): 3865.58
Polar Surface Area: 58 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 414.1±5.0 cm3

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