ChemSpider 2D Image | huratoxin | C34H48O8

huratoxin

  • Molecular FormulaC34H48O8
  • Average mass584.740 Da
  • Monoisotopic mass584.334900 Da
  • ChemSpider ID4945222

  • 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,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E)-1,3-tridecadien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012, 16]nonadec-3-en-5-on [German] [ACD/IUPAC Name]
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E)-1,3-tridecadien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012, 16]nonadec-3-en-5-one [ACD/IUPAC Name]
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-Dihydroxy-8-(hydroxyméthyl)-16-isopropényl-4,18-diméthyl-14-[(1E,3E)-1,3-tridécadién-1-yl]-9,13,15,19-tétraoxahexacyclo[12.4.1.01,11.02,6.08,10.012, 16]nonadéc-3-én-5-one [French] [ACD/IUPAC Name]
33465-16-6 [RN]
6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-[(1E,3E)-1,3-tridecadien-1- yl]-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)- [ACD/Index Name]
huratoxin
12614-66-3 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 702.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.5±6.0 kJ/mol
Flash Point: 218.1±26.4 °C
Index of Refraction: 1.596
Molar Refractivity: 157.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 8.96
ACD/LogD (pH 5.5): 7.94
ACD/BCF (pH 5.5): 639386.88
ACD/KOC (pH 5.5): 498122.00
ACD/LogD (pH 7.4): 7.94
ACD/BCF (pH 7.4): 639294.94
ACD/KOC (pH 7.4): 498050.34
Polar Surface Area: 118 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 464.0±5.0 cm3

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