ChemSpider 2D Image | nakiterpiosin | C27H31BrCl2O7

nakiterpiosin

  • Molecular FormulaC27H31BrCl2O7
  • Average mass618.341 Da
  • Monoisotopic mass616.062988 Da
  • ChemSpider ID27023974

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1S,2R,4R,12S,13R,15R,18R)-2-Brom-8-{(2S,3S)-1,1-dichlor-3-hydroxy-3-[(2R,4S)-4-methyl-5-oxotetrahydro-2-furanyl]-2-propanyl}-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.01,13.04,12.05, 10]nonadeca-5,7,9-trien-11-on [German] [ACD/IUPAC Name]
(1S,2R,4R,12S,13R,15R,18R)-2-Bromo-8-{(2S,3S)-1,1-dichloro-3-hydroxy-3-[(2R,4S)-4-methyl-5-oxotetrahydro-2-furanyl]-2-propanyl}-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.01,13.04,12.0 5,10]nonadeca-5,7,9-trien-11-one [ACD/IUPAC Name]
(1S,2R,4R,12S,13R,15R,18R)-2-Bromo-8-{(2S,3S)-1,1-dichloro-3-hydroxy-3-[(2R,4S)-4-méthyl-5-oxotétrahydro-2-furanyl]-2-propanyl}-18-hydroxy-9,13-diméthyl-17,19-dioxapentacyclo[13.3.1.01,13.04,12.0 5,10]nonadéca-5,7,9-trién-11-one [French] [ACD/IUPAC Name]
12H-2,5a-Epoxy-5H-fluoreno[2,1-c]oxepin-12-one, 6-bromo-10-[(1S)-2,2-dichloro-1-[(S)-hydroxy[(2R,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]methyl]ethyl]-1,2,3,6,7,7a,12a,12b-octahydro-5-hydroxy-11,12b-d imethyl-, (2R,5R,5aS,6R,7aR,12aS,12bR)- [ACD/Index Name]
nakiterpiosin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 801.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.2±3.0 kJ/mol
Flash Point: 438.4±34.3 °C
Index of Refraction: 1.642
Molar Refractivity: 139.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 566.82
ACD/KOC (pH 5.5): 3254.77
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 566.82
ACD/KOC (pH 7.4): 3254.75
Polar Surface Area: 102 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 386.2±5.0 cm3

Click to predict properties on the Chemicalize site


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