ChemSpider 2D Image | (3R,3aR,5aS,5bR,8S,10aS,10bS)-8-Hydroxy-3a,5b-dimethyl-3-[(2R)-6-methyl-5-methylene-2-heptanyl]-1,2,3,3a,4,5,5a,5b,6,7,8,9,10a,10b-tetradecahydrocyclopenta[a]fluorene-10-carbaldehyde | C28H44O2

(3R,3aR,5aS,5bR,8S,10aS,10bS)-8-Hydroxy-3a,5b-dimethyl-3-[(2R)-6-methyl-5-methylene-2-heptanyl]-1,2,3,3a,4,5,5a,5b,6,7,8,9,10a,10b-tetradecahydrocyclopenta[a]fluorene-10-carbaldehyde

  • Molecular FormulaC28H44O2
  • Average mass412.648 Da
  • Monoisotopic mass412.334137 Da
  • ChemSpider ID23076749

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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(3R,3aR,5aS,5bR,8S,10aS,10bS)-8-Hydroxy-3a,5b-dimethyl-3-[(2R)-6-methyl-5-methylen-2-heptanyl]-1,2,3,3a,4,5,5a,5b,6,7,8,9,10a,10b-tetradecahydrocyclopenta[a]fluoren-10-carbaldehyd [German] [ACD/IUPAC Name]
(3R,3aR,5aS,5bR,8S,10aS,10bS)-8-Hydroxy-3a,5b-dimethyl-3-[(2R)-6-methyl-5-methylene-2-heptanyl]-1,2,3,3a,4,5,5a,5b,6,7,8,9,10a,10b-tetradecahydrocyclopenta[a]fluorene-10-carbaldehyde [ACD/IUPAC Name]
(3R,3aR,5aS,5bR,8S,10aS,10bS)-8-Hydroxy-3a,5b-diméthyl-3-[(2R)-6-méthyl-5-méthylène-2-heptanyl]-1,2,3,3a,4,5,5a,5b,6,7,8,9,10a,10b-tétradécahydrocyclopenta[a]fluorène-10-carbaldéhyde [French] [ACD/IUPAC Name]
Cyclopenta[a]fluorene-10-carboxaldehyde, 3-[(1R)-1,5-dimethyl-4-methylenehexyl]-1,2,3,3a,4,5,5a,5b,6,7,8,9,10a,10b-tetradecahydro-8-hydroxy-3a,5b-dimethyl-, (3R,3aR,5aS,5bR,8S,10aS,10bS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL521161/
parguesterol A

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

Density: 1.0±0.1 g/cm3
Boiling Point: 517.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.9±6.0 kJ/mol
Flash Point: 218.7±18.0 °C
Index of Refraction: 1.534
Molar Refractivity: 124.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.24
ACD/LogD (pH 5.5): 7.50
ACD/BCF (pH 5.5): 293997.88
ACD/KOC (pH 5.5): 285637.25
ACD/LogD (pH 7.4): 7.50
ACD/BCF (pH 7.4): 293997.88
ACD/KOC (pH 7.4): 285637.25
Polar Surface Area: 37 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 39.8±5.0 dyne/cm
Molar Volume: 399.5±5.0 cm3

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