ChemSpider 2D Image | esulatin B | C30H40O12

esulatin B

  • Molecular FormulaC30H40O12
  • Average mass592.631 Da
  • Monoisotopic mass592.251953 Da
  • ChemSpider ID8850314

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,2R,3aR,5R,6E,11R,13R,13aS)-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-1,2,3a,11,13-pentayl-pentaacetat [German] [ACD/IUPAC Name]
(1R,2R,3aR,5R,6E,11R,13R,13aS)-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-1,2,3a,11,13-pentayl pentaacetate [ACD/IUPAC Name]
(1R,2R,3aR,5R,6E,11R,13R,13aS)-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-1,2,3a,11,13-pentayl pentaacetate
1H-Cyclopentacyclododecene-4,9-dione, 1,2,3a,11,13-pentakis(acetyloxy)-2,3,3a,5,8,10,11,12,13,13a-decahydro-2,5,8,8-tetramethyl-12-methylene-, (1R,2R,3aR,5R,6E,11R,13R,13aS)- [ACD/Index Name]
esulatin B
Pentaacétate de (1R,2R,3aR,5R,6E,11R,13R,13aS)-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-1,2,3a,11,13-pentayle [French] [ACD/IUPAC Name]
Acetic acid 1,2,11,13-tetraacetoxy-2,5,8,8-tetramethyl-12-methylene-4,9-dioxo-1,2,3,4,5,8,9,10,11,12,13,13a-dodecahydro-cyclopentacyclododecen-3a-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL311751/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 626.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 258.7±31.5 °C
Index of Refraction: 1.517
Molar Refractivity: 145.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 214.20
ACD/KOC (pH 5.5): 1621.83
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 214.20
ACD/KOC (pH 7.4): 1621.83
Polar Surface Area: 166 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 481.8±5.0 cm3

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