ChemSpider 2D Image | (3Z,3aS,5aR,9aR,9bS)-3a,6,6,9a-Tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxo-3,5,8-undecatrien-2-ylidene]decahydro-1H-cyclopenta[a]naphthalene-2,7-dione | C29H38O4

(3Z,3aS,5aR,9aR,9bS)-3a,6,6,9a-Tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxo-3,5,8-undecatrien-2-ylidene]decahydro-1H-cyclopenta[a]naphthalene-2,7-dione

  • Molecular FormulaC29H38O4
  • Average mass450.610 Da
  • Monoisotopic mass450.277008 Da
  • ChemSpider ID24701838

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3Z,3aS,5aR,9aR,9bS)-3a,6,6,9a-Tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxo-3,5,8-undecatrien-2-yliden]decahydro-1H-cyclopenta[a]naphthalin-2,7-dion [German] [ACD/IUPAC Name]
(3Z,3aS,5aR,9aR,9bS)-3a,6,6,9a-Tétraméthyl-3-[(3E,5E,8E)-6-méthyl-7,10-dioxo-3,5,8-undécatrién-2-ylidène]décahydro-1H-cyclopenta[a]naphtalène-2,7-dione [French] [ACD/IUPAC Name]
(3Z,3aS,5aR,9aR,9bS)-3a,6,6,9a-Tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxo-3,5,8-undecatrien-2-ylidene]decahydro-1H-cyclopenta[a]naphthalene-2,7-dione [ACD/IUPAC Name]
1H-Benz[e]indene-2,7-dione, 3-[(2E,4E,7E)-1,5-dimethyl-6,9-dioxo-2,4,7-decatrien-1-ylidene]decahydro-3a,6,6,9a-tetramethyl-, (3Z,3aS,5aR,9aR,9bS)- [ACD/Index Name]
(3Z,3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione
geoditin A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL484634/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 590.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 262.9±15.7 °C
Index of Refraction: 1.533
Molar Refractivity: 130.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 980.28
ACD/KOC (pH 5.5): 4817.35
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 980.28
ACD/KOC (pH 7.4): 4817.35
Polar Surface Area: 68 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 418.9±3.0 cm3

Click to predict properties on the Chemicalize site


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