ChemSpider 2D Image | Ingenol 5-mebutate | C25H34O6

Ingenol 5-mebutate

  • Molecular FormulaC25H34O6
  • Average mass430.534 Da
  • Monoisotopic mass430.235535 Da
  • ChemSpider ID26325194
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

Ingenol 5-mebutate
(1S,4S,5R,6R,9S,10R,12R,14R)-4,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-5-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(1S,4S,5R,6R,9S,10R,12R,14R)-4,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-5-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2Z)-2-Méthyl-2-buténoate de (1S,4S,5R,6R,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxyméthyl)-3,11,11,14-tétraméthyl-15-oxotétracyclo[7.5.1.01,5.010,12]pentadéca-2,7-dién-5-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1aR,2S,5R,5aR,6S,8aS,9R,10aR)-1a,2,5,9,10,10a-hexahydro-5,6-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-5a(6 H)-yl ester, (2Z)-
2-Butenoic acid, 2-methyl-, (1aR,2S,5R,5aR,6S,8aS,9R,10aR)-1a,2,5,9,10,10a-hexahydro-5,6-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-5a(6 H)-yl ester, (2Z)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 593.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.6±6.0 kJ/mol
Flash Point: 198.1±23.6 °C
Index of Refraction: 1.594
Molar Refractivity: 115.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1815.03
ACD/KOC (pH 5.5): 7486.98
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1814.98
ACD/KOC (pH 7.4): 7486.76
Polar Surface Area: 104 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 339.5±5.0 cm3

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