ChemSpider 2D Image | (1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-2,5,8,8-Tetramethyl-12-methylene-4,9-dioxo-1,2,3,4,5,8,9,10,11,12,13,13a-dodecahydro-3aH-cyclopenta[12]annulene-1,3a,10,11,13-pentayl pentaacetate | C30H40O12

(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-2,5,8,8-Tetramethyl-12-methylene-4,9-dioxo-1,2,3,4,5,8,9,10,11,12,13,13a-dodecahydro-3aH-cyclopenta[12]annulene-1,3a,10,11,13-pentayl pentaacetate

  • Molecular FormulaC30H40O12
  • Average mass592.631 Da
  • Monoisotopic mass592.251953 Da
  • ChemSpider ID9116189

  • 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

(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-2,5,8,8-Tetramethyl-12-methylen-4,9-dioxo-1,2,3,4,5,8,9,10,11,12,13,13a-dodecahydro-3aH-cyclopenta[12]annulen-1,3a,10,11,13-pentayl-pentaacetat [German] [ACD/IUPAC Name]
(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-2,5,8,8-Tetramethyl-12-methylene-4,9-dioxo-1,2,3,4,5,8,9,10,11,12,13,13a-dodecahydro-3aH-cyclopenta[12]annulene-1,3a,10,11,13-pentayl pentaacetate [ACD/IUPAC Name]
1H-Cyclopentacyclododecene-4,9-dione, 1,3a,10,11,13-pentakis(acetyloxy)-2,3,3a,5,8,10,11,12,13,13a-decahydro-2,5,8,8-tetramethyl-12-methylene-, (1S,2S,3aR,5S,6E,10R,11S,13R,13aR)- [ACD/Index Name]
Pentaacétate de (1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-2,5,8,8-tétraméthyl-12-méthylène-4,9-dioxo-1,2,3,4,5,8,9,10,11,12,13,13a-dodécahydro-3aH-cyclopenta[12]annulène-1,3a,10,11,13-pentayle [French] [ACD/IUPAC Name]
(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,4,5,8,9,10,11,12,13,13a-dodecahydro-3aH-cyclopenta[12]annulene-1,3a,10,11,13-pentayl pentaacetate
3β,5α,7β,8α,15β-Pentaacetoxyjatropha-6(17),11E-dien-9,14-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL473031/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 629.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 260.1±31.5 °C
Index of Refraction: 1.516
Molar Refractivity: 145.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.08
ACD/KOC (pH 5.5): 1712.33
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.08
ACD/KOC (pH 7.4): 1712.33
Polar Surface Area: 166 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 482.7±5.0 cm3

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