ChemSpider 2D Image | (+)-Bullatacin | C37H66O7

(+)-Bullatacin

  • Molecular FormulaC37H66O7
  • Average mass622.916 Da
  • Monoisotopic mass622.480835 Da
  • ChemSpider ID9300122
  • defined stereocentres - 8 of 8 defined stereocentres


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(+)-Bullatacin
(5S)-3-[(2R,13R)-2,13-Dihydroxy-13-{(2R,2'R,5R,5'R)-5'-[(1S)-1-hydroxyundecyl]octahydro-2,2'-bifuran-5-yl}tridecyl]-5-methyl-2(5H)-furanon [German] [ACD/IUPAC Name]
(5S)-3-[(2R,13R)-2,13-Dihydroxy-13-{(2R,2'R,5R,5'R)-5'-[(1S)-1-hydroxyundecyl]octahydro-2,2'-bifuran-5-yl}tridecyl]-5-methyl-2(5H)-furanone [ACD/IUPAC Name]
(5S)-3-[(2R,13R)-2,13-Dihydroxy-13-{(2R,2'R,5R,5'R)-5'-[(1S)-1-hydroxyundécyl]octahydro-2,2'-bifuran-5-yl}tridécyl]-5-méthyl-2(5H)-furanone [French] [ACD/IUPAC Name]
(5S)-3-[(2R,13R)-2,13-dihydroxy-13-{(2R,2'R,5R,5'R)-5'-[(1S)-1-hydroxyundecyl]octahydro-2,2'-bifuran-5-yl}tridecyl]-5-methylfuran-2(5H)-one
2(5H)-Furanone, 3-[(2R,13R)-2,13-dihydroxy-13-[(2R,2'R,5R,5'R)-octahydro-5'-[(1S)-1-hydroxyundecyl][2,2'-bifuran]-5-yl]tridecyl]-5-methyl-, (5S)- [ACD/Index Name]
Bullatacin
(S)-3-((2R,13R)-2,13-dihydroxy-13-((2R,5R)-5-((2R,5R)-5-((S)-1-hydroxyundecyl)-tetrahydrofuran-2-yl)-tetrahydrofuran-2-yl)tridecyl)-5-methylfuran-2(5H)-one
(S)-3-{(2R,13R)-2,13-Dihydroxy-13-[(2R,5R,2'R,5'R)-5'-((S)-1-hydroxy-undecyl)-octahydro-[2,2']bifuranyl-5-yl]-tridecyl}-5-methyl-5H-furan-2-one
(S)-3-{(3R,12R,13R)-2,13-Dihydroxy-13-[(4R,2'R,5'R)-5'-((S)-1-hydroxy-undecyl)-octahydro-[2,2']bifuranyl-5-yl]-tridecyl}-5-methyl-5H-furan-2-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 745.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.0±6.0 kJ/mol
Flash Point: 220.3±20.8 °C
Index of Refraction: 1.509
Molar Refractivity: 176.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 2
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 8.20
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 691738.56
ACD/LogD (pH 7.4): 8.20
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 691738.56
Polar Surface Area: 105 Å2
Polarizability: 69.9±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 591.0±3.0 cm3

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