ChemSpider 2D Image | (1S,16R,17S,19S)-3,6,6,11,11,18,18,21-Octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.0~1,8~.0~4,8~.0~9,14~.0~17,19~]docosa-2,14-dien-22-one | C26H36O5

(1S,16R,17S,19S)-3,6,6,11,11,18,18,21-Octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one

  • Molecular FormulaC26H36O5
  • Average mass428.561 Da
  • Monoisotopic mass428.256287 Da
  • ChemSpider ID35308422

  • defined stereocentres - 4 of 8 defined stereocentres

More details:

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

(1S,16R,17S,19S)-3,6,6,11,11,18,18,21-Octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-on [German] [ACD/IUPAC Name]
(1S,16R,17S,19S)-3,6,6,11,11,18,18,21-Octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one [ACD/IUPAC Name]
(1S,16R,17S,19S)-3,6,6,11,11,18,18,21-Octaméthyl-5,7,10,12-tétraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dién-22-one [French] [ACD/IUPAC Name]
10H-9a,13-Methano-1H,7aH-cyclopropa[5,6][1,3]dioxolo[2',3']cyclopenta[1',2':9,10]cyclodeca[1,2-d][1,3]dioxin-15-one, 4a,11,11a,12,12a,13-hexahydro-3,3,6,6,8,10,12,12-octamethyl-, (9aS,11aS,12aS,13R)- [ACD/Index Name]
77573-44-5 [RN]
Ingenol 3,4:5,20-bisacetonide
Ingenol-3,4,5,20-diacetonide
Ingenol-3,4:5,20-diacetonide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 521.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 222.9±30.2 °C
Index of Refraction: 1.570
Molar Refractivity: 116.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 30825.61
ACD/KOC (pH 5.5): 56852.21
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 30825.61
ACD/KOC (pH 7.4): 56852.21
Polar Surface Area: 54 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 355.1±5.0 cm3

Click to predict properties on the Chemicalize site


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