ChemSpider 2D Image | (2R,4'S,4a'S,6S,6'R,7'R,8a'R)-6-({(2R,5R)-5-[(1R)-1-Hydroxy-3-methyl-2-buten-1-yl]tetrahydro-2-furanyl}methyl)-6'-[(2S)-2-{(2R,3R)-3-[(3E,5E,7E)-10-hydroxy-5-methyl-3,5,7-decatrien-1-yl]-2-oxiranyl}pr
opyl]-4-methyl-4',4a',5,6,6',7',8',8a'-octahydro-3'H-spiro[pyran-2,2'-pyrano[3,2-b]pyran]-4',7'-diol | C39H60O9

(2R,4'S,4a'S,6S,6'R,7'R,8a'R)-6-({(2R,5R)-5-[(1R)-1-Hydroxy-3-methyl-2-buten-1-yl]tetrahydro-2-furanyl}methyl)-6'-[(2S)-2-{(2R,3R)-3-[(3E,5E,7E)-10-hydroxy-5-methyl-3,5,7-decatrien-1-yl]-2-oxiranyl}pr opyl]-4-methyl-4',4a',5,6,6',7',8',8a'-octahydro-3'H-spiro[pyran-2,2'-pyrano[3,2-b]pyran]-4',7'-diol

  • Molecular FormulaC39H60O9
  • Average mass672.888 Da
  • Monoisotopic mass672.423706 Da
  • ChemSpider ID9896386
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres


More details:






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

(2R,4'S,4a'S,6S,6'R,7'R,8a'R)-6-({(2R,5R)-5-[(1R)-1-Hydroxy-3-methyl-2-buten-1-yl]tetrahydro-2-furanyl}methyl)-6'-[(2S)-2-{(2R,3R)-3-[(3E,5E,7E)-10-hydroxy-5-methyl-3,5,7-decatrien-1-yl]-2-oxiranyl}pr opyl]-4-methyl-4',4a',5,6,6',7',8',8a'-octahydro-3'H-spiro[pyran-2,2'-pyrano[3,2-b]pyran]-4',7'-diol [ACD/IUPAC Name]
prorocentin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 821.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.0±6.0 kJ/mol
Flash Point: 450.9±34.3 °C
Index of Refraction: 1.575
Molar Refractivity: 185.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 7031.68
ACD/KOC (pH 5.5): 19738.59
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 7031.68
ACD/KOC (pH 7.4): 19738.57
Polar Surface Area: 130 Å2
Polarizability: 73.7±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 562.5±5.0 cm3

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