Found 33 results

Search term: MF = 'C_{39}H_{56}O_{5}'
ChemSpider 2D Image | (1R,3aR,5aS,5bR,9S,11aR,11bS)-1-Isopropenyl-3a,5a,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-9-yl (2E)-3-(3,4-dihydroxy-5-methoxyphenyl)acrylate | C39H56O5

(1R,3aR,5aS,5bR,9S,11aR,11bS)-1-Isopropenyl-3a,5a,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-9-yl (2E)-3-(3,4-dihydroxy-5-methoxyphenyl)acrylate

  • Molecular FormulaC39H56O5
  • Average mass604.859 Da
  • Monoisotopic mass604.412781 Da
  • ChemSpider ID8826657

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 10 defined stereocentres

More details:

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

(1R,3aR,5aS,5bR,9S,11aR,11bS)-1-Isopropenyl-3a,5a,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-9-yl (2E)-3-(3,4-dihydroxy-5-methoxyphenyl)acrylate [ACD/IUPAC Name]
(1R,3aR,5aS,5bR,9S,11aR,11bS)-1-Isopropenyl-3a,5a,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-9-yl-(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
(2E)-3-(3,4-Dihydroxy-5-méthoxyphényl)acrylate de (1R,3aR,5aS,5bR,9S,11aR,11bS)-1-isopropényl-3a,5a,8,8,11a-pentaméthylicosahydro-1H-cyclopenta[a]chrysén-9-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3,4-dihydroxy-5-methoxyphenyl)-, (1R,3aR,5aS,5bR,9S,11aR,11bS)-eicosahydro-3a,5a,8,8,11a-pentamethyl-1-(1-methylethenyl)-1H-cyclopenta[a]chrysen-9-yl ester, (2E)- [ACD/Index 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: 677.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 200.5±25.0 °C
Index of Refraction: 1.578
Molar Refractivity: 175.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 12.29
ACD/LogD (pH 5.5): 10.64
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.62
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 76 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 528.1±5.0 cm3

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