ChemSpider 2D Image | briaranolide E | C28H36O11

briaranolide E

  • Molecular FormulaC28H36O11
  • Average mass548.579 Da
  • Monoisotopic mass548.225769 Da
  • ChemSpider ID9845907

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4S,4aR,5R,6S,8Z,9aS,11aR,12aS,13S,13aS)-1,4a,8,11a-Tetramethyl-11-oxo-4,4a,5,6,7,9a,11,11a,13,13a-decahydro-3H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-4,5,6,13-tetrayl tetraacetate [ACD/IUPAC Name]
(4S,4aR,5R,6S,8Z,9aS,11aR,12aS,13S,13aS)-1,4a,8,11a-Tetramethyl-11-oxo-4,4a,5,6,7,9a,11,11a,13,13a-decahydro-3H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-4,5,6,13-tetrayl-tetraacetat [German] [ACD/IUPAC Name]
3H-Benzo[4,5]cyclodec[1,2-b]oxireno[c]furan-11(11aH)-one, 4,5,6,13-tetrakis(acetyloxy)-4,4a,5,6,7,9a,13,13a-octahydro-1,4a,8,11a-tetramethyl-, (4S,4aR,5R,6S,8Z,9aS,11aR,12aS,13S,13aS)- [ACD/Index Name]
briaranolide E
Tetraacétate de (4S,4aR,5R,6S,8Z,9aS,11aR,12aS,13S,13aS)-1,4a,8,11a-tétraméthyl-11-oxo-4,4a,5,6,7,9a,11,11a,13,13a-décahydro-3H-benzo[4,5]cyclodéca[1,2-b]oxiréno[c]furane-4,5,6,13-tétrayle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL475275/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 611.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 256.9±31.5 °C
Index of Refraction: 1.545
Molar Refractivity: 133.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 184.95
ACD/KOC (pH 5.5): 1460.02
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 184.95
ACD/KOC (pH 7.4): 1460.02
Polar Surface Area: 144 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 423.1±5.0 cm3

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