ChemSpider 2D Image | dehydroxychlorofusarielin B | C25H39ClO4

dehydroxychlorofusarielin B

  • Molecular FormulaC25H39ClO4
  • Average mass439.028 Da
  • Monoisotopic mass438.253693 Da
  • ChemSpider ID23076413

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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(2S,3S,4E,6E)-7-{(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(2E)-2-Buten-2-yl]-5-chlor-6-hydroxy-1a,6-dimethyldecahydronaphtho[1,2-b]oxiren-3-yl}-2,4-dimethyl-4,6-heptadien-1,3-diol [German] [ACD/IUPAC Name]
(2S,3S,4E,6E)-7-{(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(2E)-2-Buten-2-yl]-5-chloro-6-hydroxy-1a,6-dimethyldecahydronaphtho[1,2-b]oxiren-3-yl}-2,4-dimethyl-4,6-heptadiene-1,3-diol [ACD/IUPAC Name]
(2S,3S,4E,6E)-7-{(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(2E)-2-Butén-2-yl]-5-chloro-6-hydroxy-1a,6-diméthyldécahydronaphto[1,2-b]oxirén-3-yl}-2,4-diméthyl-4,6-heptadiène-1,3-diol [French] [ACD/IUPAC Name]
(2S,3S,4E,6E)-7-{(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(2E)-but-2-en-2-yl]-5-chloro-6-hydroxy-1a,6-dimethyldecahydronaphtho[1,2-b]oxiren-3-yl}-2,4-dimethylhepta-4,6-diene-1,3-diol
4,6-Heptadiene-1,3-diol, 7-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-5-chlorodecahydro-6-hydroxy-1a,6-dimethyl-2-[(1E)-1-methyl-1-propen-1-yl]naphth[1,2-b]oxiren-3-yl]-2,4-dimethyl-, (2S,3S,4E,6E)- [ACD/Index Name]
dehydroxychlorofusarielin B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL426203/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 582.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.0±6.0 kJ/mol
Flash Point: 306.2±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 122.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 613.22
ACD/KOC (pH 5.5): 3443.35
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 613.22
ACD/KOC (pH 7.4): 3443.34
Polar Surface Area: 73 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 376.9±5.0 cm3

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