ChemSpider 2D Image | (4aS,6bR,10S,12aR,14aS)-10-Hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-4a(2H)-picenecarboxylic acid | C30H48O3

(4aS,6bR,10S,12aR,14aS)-10-Hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-4a(2H)-picenecarboxylic acid

  • Molecular FormulaC30H48O3
  • Average mass456.700 Da
  • Monoisotopic mass456.360352 Da
  • ChemSpider ID20057530

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 553.5±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: 302.6±26.6 °C
Index of Refraction: 1.557
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 9.13
ACD/LogD (pH 5.5): 7.65
ACD/BCF (pH 5.5): 217870.61
ACD/KOC (pH 5.5): 116999.09
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 3431.63
ACD/KOC (pH 7.4): 1842.82
Polar Surface Area: 58 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 414.9±5.0 cm3

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