ChemSpider 2D Image | (1S,4S,6R,13S,14R,16R,18R)-5-Hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0~1,5~.0~6,11~.0~14,16~]nonadeca-2,11-dien-4-yl (2Z)-2-methyl-2-butenoate | C28H38O6

(1S,4S,6R,13S,14R,16R,18R)-5-Hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC28H38O6
  • Average mass470.598 Da
  • Monoisotopic mass470.266846 Da
  • ChemSpider ID35308421
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(1S,4S,6R,13S,14R,16R,18R)-5-Hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(1S,4S,6R,13S,14R,16R,18R)-5-Hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2Z)-2-Méthyl-2-buténoate de (1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexaméthyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadéca-2,11-dién-4-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (6S,6aR,7aR,9R,9aS,12S,12bR)-6,6a,7a,8,9,12,12a,12b-octahydro-12a-hydroxy-2,2,7,7,9,11-hexamethyl-13-oxo-7H-6,9a-methano-4H-cyclopenta[9,10]cyclopropa[5,6]cyclodeca[1,2-d]- 1,3-dioxin-12-yl ester, (2Z)- [ACD/Index Name]
87980-68-5 [RN]
Ingenol 3-angelate 5,20-acetonide
Ingenol 5,20-acetonide 3-angelate
Ingenol 5,20-acetonide 3-angelate;Ingenol 3-angelate 5,20-acetonide
Ingenol-5,20-acetonide-3-O-angelate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 582.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.9±6.0 kJ/mol
Flash Point: 187.4±23.6 °C
Index of Refraction: 1.573
Molar Refractivity: 127.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 26732.50
ACD/KOC (pH 5.5): 51340.45
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 26729.74
ACD/KOC (pH 7.4): 51335.16
Polar Surface Area: 82 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 386.9±5.0 cm3

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