ChemSpider 2D Image | (1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-Dihydroxy-1,1,6,8-tetramethyl-3-({[(2Z)-2-methyl-2-butenoyl]oxy}methyl)-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoat e | C35H52O7

(1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-Dihydroxy-1,1,6,8-tetramethyl-3-({[(2Z)-2-methyl-2-butenoyl]oxy}methyl)-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoat e

  • Molecular FormulaC35H52O7
  • Average mass584.783 Da
  • Monoisotopic mass584.371277 Da
  • ChemSpider ID23340621

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-Dihydroxy-1,1,6,8-tetramethyl-3-({[(2Z)-2-methyl-2-butenoyl]oxy}methyl)-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoat e [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-Dihydroxy-1,1,6,8-tetramethyl-3-({[(2Z)-2-methyl-2-butenoyl]oxy}methyl)-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl-decanoat [German] [ACD/IUPAC Name]
Décanoate de (1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-dihydroxy-1,1,6,8-tétraméthyl-3-({[(2Z)-2-méthyl-2-butenoyl]oxy}méthyl)-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-décahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulén-9 a-yle [French] [ACD/IUPAC Name]
Decanoic acid, (1aR,1bS,4aR,7aS,7bR,8R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-3-[[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]methyl]-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e ]azulen-9a-yl ester [ACD/Index Name]
(1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-3-({[(2Z)-2-methylbut-2-enoyl]oxy}methyl)-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate
13-O-Decanoyl-20-O-angelyl-12-deoxyphorbol
decanoic acid, (1aR,1bS,4aR,7aS,7bR,8R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-3-[[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]methyl]-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455142/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 664.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.9±6.0 kJ/mol
Flash Point: 199.5±25.0 °C
Index of Refraction: 1.554
Molar Refractivity: 161.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 7.99
ACD/LogD (pH 5.5): 8.32
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 800289.94
ACD/LogD (pH 7.4): 8.32
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 800181.00
Polar Surface Area: 110 Å2
Polarizability: 64.2±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 505.0±5.0 cm3

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