ChemSpider 2D Image | (1R,2R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-1,10-Dihydroxy-9-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-o ctadecahydro-4a(2H)-picenecarboxylic acid | C39H54O8

(1R,2R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-1,10-Dihydroxy-9-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-o ctadecahydro-4a(2H)-picenecarboxylic acid

  • Molecular FormulaC39H54O8
  • Average mass650.841 Da
  • Monoisotopic mass650.381897 Da
  • ChemSpider ID24712869

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-1,10-Dihydroxy-9-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-o ctadecahydro-4a(2H)-picencarbonsäure [German] [ACD/IUPAC Name]
(1R,2R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-1,10-Dihydroxy-9-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-o ctadecahydro-4a(2H)-picenecarboxylic acid [ACD/IUPAC Name]
4a(2H)-Picenecarboxylic acid, 1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-1,10-dihydroxy-9-[[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]methyl]-1,2,6b,9,12a-pentame thyl-, (1R,2R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)- [ACD/Index Name]
Acide (1R,2R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-1,10-dihydroxy-9-({[(2E)-3-(4-hydroxy-3-méthoxyphényl)-2-propenoyl]oxy}méthyl)-1,2,6b,9,12a-pentaméthyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13 ,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: 1.3±0.1 g/cm3
Boiling Point: 772.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.9±3.0 kJ/mol
Flash Point: 233.3±26.4 °C
Index of Refraction: 1.607
Molar Refractivity: 178.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 15523.24
ACD/KOC (pH 5.5): 17047.58
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 244.87
ACD/KOC (pH 7.4): 268.91
Polar Surface Area: 134 Å2
Polarizability: 70.8±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 517.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement