ChemSpider 2D Image | (3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-Tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxo-3,5,8-undecatrien-2-ylidene]-2-oxododecahydro-1H-cyclopenta[a]naphthalen-7-yl acetate | C31H42O5

(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-Tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxo-3,5,8-undecatrien-2-ylidene]-2-oxododecahydro-1H-cyclopenta[a]naphthalen-7-yl acetate

  • Molecular FormulaC31H42O5
  • Average mass494.662 Da
  • Monoisotopic mass494.303223 Da
  • ChemSpider ID24701845

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-Tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxo-3,5,8-undecatrien-2-yliden]-2-oxododecahydro-1H-cyclopenta[a]naphthalin-7-yl-acetat [German] [ACD/IUPAC Name]
(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-Tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxo-3,5,8-undecatrien-2-ylidene]-2-oxododecahydro-1H-cyclopenta[a]naphthalen-7-yl acetate [ACD/IUPAC Name]
3,6,8-Undecatriene-2,5-dione, 10-[(3aS,5aR,7S,9aR,9bS)-7-(acetyloxy)dodecahydro-3a,6,6,9a-tetramethyl-2-oxo-3H-benz[e]inden-3-ylidene]-6-methyl-, (3E,6E,8E,10Z)- [ACD/Index Name]
Acétate de (3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tétraméthyl-3-[(3E,5E,8E)-6-méthyl-7,10-dioxo-3,5,8-undécatrién-2-ylidène]-2-oxododécahydro-1H-cyclopenta[a]naphtalén-7-yle [French] [ACD/IUPAC Name]
geoditin B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL484834/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 599.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 250.5±30.2 °C
Index of Refraction: 1.540
Molar Refractivity: 140.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5357.67
ACD/KOC (pH 5.5): 16247.74
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5357.67
ACD/KOC (pH 7.4): 16247.74
Polar Surface Area: 78 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 448.3±5.0 cm3

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