ChemSpider 2D Image | (1S,2S,3aS,5R,10R,11S,13R,13aR)-10-Isobutoxy-2,3a,5,8,8-pentamethyl-12-methylene-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulene-1,11,13-triyl triacetate | C31H46O9

(1S,2S,3aS,5R,10R,11S,13R,13aR)-10-Isobutoxy-2,3a,5,8,8-pentamethyl-12-methylene-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulene-1,11,13-triyl triacetate

  • Molecular FormulaC31H46O9
  • Average mass562.692 Da
  • Monoisotopic mass562.314209 Da
  • ChemSpider ID346254

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,3aS,5R,10R,11S,13R,13aR)-10-Isobutoxy-2,3a,5,8,8-pentamethyl-12-methylen-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-1,11,13-triyl-triacetat [German] [ACD/IUPAC Name]
(1S,2S,3aS,5R,10R,11S,13R,13aR)-10-Isobutoxy-2,3a,5,8,8-pentamethyl-12-methylene-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulene-1,11,13-triyl triacetate [ACD/IUPAC Name]
1H-Cyclopentacyclododecene-4,9-dione, 1,11,13-tris(acetyloxy)-2,3,3a,5,8,10,11,12,13,13a-decahydro-2,3a,5,8,8-pentamethyl-12-methylene-10-(2-methylpropoxy)-, (1S,2S,3aS,5R,10R,11S,13R,13aR)- [ACD/Index Name]
Triacétate de (1S,2S,3aS,5R,10R,11S,13R,13aR)-10-isobutoxy-2,3a,5,8,8-pentaméthyl-12-méthylène-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodécahydro-1H-cyclopenta[12]annulène-1,11,13-triyle [French] [ACD/IUPAC Name]

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

NCI60_031836 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 603.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 248.5±31.5 °C
Index of Refraction: 1.505
Molar Refractivity: 148.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3738.78
ACD/KOC (pH 5.5): 12558.98
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3738.78
ACD/KOC (pH 7.4): 12558.98
Polar Surface Area: 122 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 41.6±5.0 dyne/cm
Molar Volume: 499.9±5.0 cm3

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