ChemSpider 2D Image | (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bS,14bS)-10-Hydroxy-4a-({[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}methyl)-1,2,9,9,12a-pentamethyl-2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-6a(1 H)-picenecarboxylic acid | C38H52O6

(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bS,14bS)-10-Hydroxy-4a-({[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}methyl)-1,2,9,9,12a-pentamethyl-2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-6a(1 H)-picenecarboxylic acid

  • Molecular FormulaC38H52O6
  • Average mass604.816 Da
  • Monoisotopic mass604.376404 Da
  • ChemSpider ID8614042

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bS,14bS)-10-Hydroxy-4a-({[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}methyl)-1,2,9,9,12a-pentamethyl-2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-6a(1 H)-picencarbonsäure [German] [ACD/IUPAC Name]
(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bS,14bS)-10-Hydroxy-4a-({[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}methyl)-1,2,9,9,12a-pentamethyl-2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-6a(1 H)-picenecarboxylic acid [ACD/IUPAC Name]
6a(1H)-Picenecarboxylic acid, 2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-10-hydroxy-4a-[[[(2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]methyl]-1,2,9,9,12a-pentamethyl-, (1S,2R, 4aS,6aR,6bR,8aR,10S,12aR,12bS,14bS)- [ACD/Index Name]
Acide (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bS,14bS)-10-hydroxy-4a-({[(2Z)-3-(4-hydroxyphényl)-2-propenoyl]oxy}méthyl)-1,2,9,9,12a-pentaméthyl-2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadécahydr o-6a(1H)-picènecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 725.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±3.0 kJ/mol
Flash Point: 220.5±26.4 °C
Index of Refraction: 1.600
Molar Refractivity: 170.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 9.00
ACD/LogD (pH 5.5): 7.41
ACD/BCF (pH 5.5): 128549.19
ACD/KOC (pH 5.5): 71602.87
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 2078.10
ACD/KOC (pH 7.4): 1157.52
Polar Surface Area: 104 Å2
Polarizability: 67.7±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 499.0±5.0 cm3

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