ChemSpider 2D Image | (2S,3R,4S,4aR,6aR,8aR,12aS,14aR,14bR)-2,3-Dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a,14b-octadecahydro-4,8a(1H)-picenedicarboxylic acid | C29H44O6

(2S,3R,4S,4aR,6aR,8aR,12aS,14aR,14bR)-2,3-Dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a,14b-octadecahydro-4,8a(1H)-picenedicarboxylic acid

  • Molecular FormulaC29H44O6
  • Average mass488.656 Da
  • Monoisotopic mass488.313782 Da
  • ChemSpider ID78317139

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S,3R,4S,4aR,6aR,8aR,12aS,14aR,14bR)-2,3-Dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a,14b-octadecahydro-4,8a(1H)-picendicarbonsäure [German] [ACD/IUPAC Name]
(2S,3R,4S,4aR,6aR,8aR,12aS,14aR,14bR)-2,3-Dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a,14b-octadecahydro-4,8a(1H)-picenedicarboxylic acid [ACD/IUPAC Name]
4,8a(1H)-Picenedicarboxylic acid, 2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a,14b-octadecahydro-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-, (2S,3R,4S,4aR,6aR,8aR,12aS,14aR,14bR)- [ACD/Index Name]
Acide (2S,3R,4S,4aR,6aR,8aR,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,11,11,14b-pentaméthyl-2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a,14b-octadécahydro-4,8a(1H)-picènedicarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 637.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±6.0 kJ/mol
Flash Point: 353.4±28.0 °C
Index of Refraction: 1.591
Molar Refractivity: 131.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 153.48
ACD/KOC (pH 5.5): 279.59
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.12
Polar Surface Area: 115 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 390.1±5.0 cm3

Click to predict properties on the Chemicalize site


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