ChemSpider 2D Image | (1R,2R,6aS,6bR,12aS,14bS)-1,11-Dihydroxy-1,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6b,7,8,10,12a,12b,13,14b-tetradecahydro-4a(2H)-picenecarboxylic acid | C29H40O5

(1R,2R,6aS,6bR,12aS,14bS)-1,11-Dihydroxy-1,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6b,7,8,10,12a,12b,13,14b-tetradecahydro-4a(2H)-picenecarboxylic acid

  • Molecular FormulaC29H40O5
  • Average mass468.625 Da
  • Monoisotopic mass468.287567 Da
  • ChemSpider ID114928701

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(1R,2R,6aS,6bR,12aS,14bS)-1,11-Dihydroxy-1,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6b,7,8,10,12a,12b,13,14b-tetradecahydro-4a(2H)-picencarbonsäure [German] [ACD/IUPAC Name]
(1R,2R,6aS,6bR,12aS,14bS)-1,11-Dihydroxy-1,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6b,7,8,10,12a,12b,13,14b-tetradecahydro-4a(2H)-picenecarboxylic acid [ACD/IUPAC Name]
4a(2H)-Picenecarboxylic acid, 1,3,4,5,6,6a,6b,7,8,10,12a,12b,13,14b-tetradecahydro-1,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-10-oxo-, (1R,2R,6aS,6bR,12aS,14bS)- [ACD/Index Name]
Acide (1R,2R,6aS,6bR,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,12a-hexaméthyl-10-oxo-1,3,4,5,6,6a,6b,7,8,10,12a,12b,13,14b-tétradécahydro-4a(2H)-picènecarboxylique [French] [ACD/IUPAC Name]
(1R,2R,6aS,6bR,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-10-oxo-2,3,4,5,6,6a,7,8,13,14b-decahydropicene-4a-carboxylic acid
1401618-51-6 [RN]
Negundonorin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 642.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.7±6.0 kJ/mol
Flash Point: 356.5±28.0 °C
Index of Refraction: 1.602
Molar Refractivity: 129.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 1907.20
ACD/KOC (pH 5.5): 3795.47
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 27.43
ACD/KOC (pH 7.4): 54.58
Polar Surface Area: 95 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 378.0±5.0 cm3

Click to predict properties on the Chemicalize site


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