ChemSpider 2D Image | Ingenol 3-mebutate | C25H34O6

Ingenol 3-mebutate

  • Molecular FormulaC25H34O6
  • Average mass430.534 Da
  • Monoisotopic mass430.235535 Da
  • ChemSpider ID28533061
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


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Ingenol 3-mebutate
(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2Z)-2-Méthyl-2-buténoate de (1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxyméthyl)-3,11,11,14-tétraméthyl-15-oxotétracyclo[7.5.1.01,5.010,12]pentadéca-2,7-dién-4-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1aR,2R,5R,5aS,6S,8aS,9R,10aR)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodece n-6-yl ester, (2Z)- [ACD/Index Name]
3-Angeloylingenol
3-Ingenyl angelate
75567-37-2 [RN]
Ingenol 3-angelate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PEP-005 [DBID]
  • Miscellaneous
    • Chemical Class:

      A tetracyclic diterpenoid ester obtained by formal condensation of the carboxy group of (2<stereo>Z</stereo>)-2-methylbut-2-enoic (angelic) acid with the 3-hydroxy group of ingenol. Used for the topic al treatment of actinic keratosis. ChEBI CHEBI:66913

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

Density: 1.3±0.1 g/cm3
Boiling Point: 576.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.2±6.0 kJ/mol
Flash Point: 191.4±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: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3447.19
ACD/KOC (pH 5.5): 11849.82
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3446.93
ACD/KOC (pH 7.4): 11848.93
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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