Found 5 results

Search term: QKKRBNPMUBNTPA (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (1S,5S,7R,8S)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-8-methyl-1,5,7-tris(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione | C38H50O6

(1S,5S,7R,8S)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-8-methyl-1,5,7-tris(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

  • Molecular FormulaC38H50O6
  • Average mass602.800 Da
  • Monoisotopic mass602.360718 Da
  • ChemSpider ID23281521

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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(1S,5S,7R,8S)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-8-methyl-1,5,7-tris(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]non-3-en-2,9-dion [German] [ACD/IUPAC Name]
(1S,5S,7R,8S)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-8-methyl-1,5,7-tris(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione [ACD/IUPAC Name]
(1S,5S,7R,8S)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-8-méthyl-1,5,7-tris(3-méthyl-2-butén-1-yl)-8-(4-méthyl-3-pentén-1-yl)bicyclo[3.3.1]non-3-ène-2,9-dione [French] [ACD/IUPAC Name]
(1S,5S,7R,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione
Bicyclo[3.3.1]non-3-ene-2,9-dione, 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8-methyl-1,5,7-tris(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)-, (1S,5S,7R,8S)- [ACD/Index Name]
guttiferone K
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL388529/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 711.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±3.0 kJ/mol
Flash Point: 398.1±29.4 °C
Index of Refraction: 1.565
Molar Refractivity: 176.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 11.78
ACD/LogD (pH 5.5): 8.80
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 484529.66
ACD/LogD (pH 7.4): 6.80
ACD/BCF (pH 7.4): 16174.57
ACD/KOC (pH 7.4): 4904.73
Polar Surface Area: 112 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 540.3±3.0 cm3

Click to predict properties on the Chemicalize site


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