Found 25 results

Search term: MF = 'C_{38}H_{56}O_{13}'
ChemSpider 2D Image | (1R,2S,4S,4aR,5R,6S,8Z,9aS,11aS,12aS,13S,13aS)-4,5,13-Triacetoxy-6-(butyryloxy)-1,4a,8,11a-tetramethyl-11-oxo-2,3,4,4a,5,6,7,9a,11,11a,13,13a-dodecahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-2 -yl octanoate | C38H56O13

(1R,2S,4S,4aR,5R,6S,8Z,9aS,11aS,12aS,13S,13aS)-4,5,13-Triacetoxy-6-(butyryloxy)-1,4a,8,11a-tetramethyl-11-oxo-2,3,4,4a,5,6,7,9a,11,11a,13,13a-dodecahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-2 -yl octanoate

  • Molecular FormulaC38H56O13
  • Average mass720.843 Da
  • Monoisotopic mass720.372070 Da
  • ChemSpider ID8254123

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2S,4S,4aR,5R,6S,8Z,9aS,11aS,12aS,13S,13aS)-4,5,13-Triacetoxy-6-(butyryloxy)-1,4a,8,11a-tetramethyl-11-oxo-2,3,4,4a,5,6,7,9a,11,11a,13,13a-dodecahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-2 -yl octanoate [ACD/IUPAC Name]
(1R,2S,4S,4aR,5R,6S,8Z,9aS,11aS,12aS,13S,13aS)-4,5,13-Triacetoxy-6-(butyryloxy)-1,4a,8,11a-tetramethyl-11-oxo-2,3,4,4a,5,6,7,9a,11,11a,13,13a-dodecahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-2 -yl-octanoat [German] [ACD/IUPAC Name]
Octanoate de (1R,2S,4S,4aR,5R,6S,8Z,9aS,11aS,12aS,13S,13aS)-4,5,13-triacétoxy-6-(butyryloxy)-1,4a,8,11a-tétraméthyl-11-oxo-2,3,4,4a,5,6,7,9a,11,11a,13,13a-dodécahydro-1H-benzo[4,5]cyclodéca[1,2-b]oxir éno[c]furan-2-yle [French] [ACD/IUPAC Name]
Octanoic acid, (1R,2S,4S,4aR,5R,6S,8Z,9aS,11aS,12aS,13S,13aS)-4,5,13-tris(acetyloxy)-2,3,4,4a,5,6,7,9a,11,11a,13,13a-dodecahydro-1,4a,8,11a-tetramethyl-11-oxo-6-(1-oxobutoxy)-1H-benzo[4,5]cyclodec[1,2 -b]oxireno[c]furan-2-yl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL502091/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 722.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 289.3±32.9 °C
Index of Refraction: 1.526
Molar Refractivity: 182.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 95845.70
ACD/KOC (pH 5.5): 128052.77
ACD/LogD (pH 7.4): 6.86
ACD/BCF (pH 7.4): 95845.70
ACD/KOC (pH 7.4): 128052.77
Polar Surface Area: 170 Å2
Polarizability: 72.3±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 594.0±5.0 cm3

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