ChemSpider 2D Image | Rubratoxin A | C26H32O11

Rubratoxin A

  • Molecular FormulaC26H32O11
  • Average mass520.526 Da
  • Monoisotopic mass520.194458 Da
  • ChemSpider ID52082939

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(4R,5S,10S)-4,8-Dihydroxy-5-[(1R)-1-hydroxyheptyl]-10-{(S)-hydroxy[(2S)-6-oxo-3,6-dihydro-2H-pyran-2-yl]methyl}-4,5,8,9,10,11-hexahydro-1H-furo[3',4':5,6]cyclonona[1,2-c]furan-1,3,6-trion [German] [ACD/IUPAC Name]
(4R,5S,10S)-4,8-Dihydroxy-5-[(1R)-1-hydroxyheptyl]-10-{(S)-hydroxy[(2S)-6-oxo-3,6-dihydro-2H-pyran-2-yl]methyl}-4,5,8,9,10,11-hexahydro-1H-furo[3',4':5,6]cyclonona[1,2-c]furan-1,3,6-trione [ACD/IUPAC Name]
(4R,5S,10S)-4,8-Dihydroxy-5-[(1R)-1-hydroxyheptyl]-10-{(S)-hydroxy[(2S)-6-oxo-3,6-dihydro-2H-pyran-2-yl]méthyl}-4,5,8,9,10,11-hexahydro-1H-furo[3',4':5,6]cyclonona[1,2-c]furane-1,3,6-trione [French] [ACD/IUPAC Name]
1H-Cyclonona[1,2-c:5,6-c']difuran-1,3,6-trione, 10-[(S)-[(2S)-3,6-dihydro-6-oxo-2H-pyran-2-yl]hydroxymethyl]-4,5,8,9,10,11-hexahydro-4,8-dihydroxy-5-[(1R)-1-hydroxyheptyl]-, (4R,5S,10S)- [ACD/Index Name]
22467-31-8 [RN]
Rubratoxin A
(2S,3R,10S)-3,13-dihydroxy-2-[(1R)-1-hydroxyheptyl]-10-[(S)-hydroxy-[(2S)-6-oxo-2,3-dihydropyran-2-yl]methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,15-trione
(4S,5R,10R)-rel-10-[(R)-[(2R)-3,6-dihydro-6-oxo-2H-pyran-2-yl]hydroxymethyl]-4,5,8,9,10,11-hexahydro-4,8-dihydroxy-5-[(1S)-1-hydroxyheptyl]-1H-cyclonona[1,2-c:5,6-c']difuran-1,3,6-trione
RUBRATOXINA

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

Density: 1.5±0.1 g/cm3
Boiling Point: 857.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 141.7±6.0 kJ/mol
Flash Point: 288.5±27.8 °C
Index of Refraction: 1.615
Molar Refractivity: 124.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.34
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 42.48
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 42.45
Polar Surface Area: 177 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 70.7±5.0 dyne/cm
Molar Volume: 357.6±5.0 cm3

Click to predict properties on the Chemicalize site


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