ChemSpider 2D Image | (1aR,3S,5aS,6aS,6bR,9R,9aR,11aR,11bS)-9-[(2R,5S)-5,6-Dimethyl-2-heptanyl]-3,6a-dihydroxy-5a,9a-dimethyltetradecahydrocyclopenta[7,8]anthra[10,4a-b]oxiren-6(2H)-one | C28H46O4

(1aR,3S,5aS,6aS,6bR,9R,9aR,11aR,11bS)-9-[(2R,5S)-5,6-Dimethyl-2-heptanyl]-3,6a-dihydroxy-5a,9a-dimethyltetradecahydrocyclopenta[7,8]anthra[10,4a-b]oxiren-6(2H)-one

  • Molecular FormulaC28H46O4
  • Average mass446.662 Da
  • Monoisotopic mass446.339600 Da
  • ChemSpider ID78439466

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1aR,3S,5aS,6aS,6bR,9R,9aR,11aR,11bS)-9-[(2R,5S)-5,6-Dimethyl-2-heptanyl]-3,6a-dihydroxy-5a,9a-dimethyltetradecahydrocyclopenta[7,8]anthra[10,4a-b]oxiren-6(2H)-on [German] [ACD/IUPAC Name]
(1aR,3S,5aS,6aS,6bR,9R,9aR,11aR,11bS)-9-[(2R,5S)-5,6-Dimethyl-2-heptanyl]-3,6a-dihydroxy-5a,9a-dimethyltetradecahydrocyclopenta[7,8]anthra[10,4a-b]oxiren-6(2H)-one [ACD/IUPAC Name]
(1aR,3S,5aS,6aS,6bR,9R,9aR,11aR,11bS)-9-[(2R,5S)-5,6-Diméthyl-2-heptanyl]-3,6a-dihydroxy-5a,9a-diméthyltétradécahydrocyclopenta[7,8]anthra[10,4a-b]oxirén-6(2H)-one [French] [ACD/IUPAC Name]
Cyclopent[7,8]anthra[10,4a-b]oxiren-6(2H)-one, tetradecahydro-3,6a-dihydroxy-5a,9a-dimethyl-9-[(1R,4S)-1,4,5-trimethylhexyl]-, (1aR,3S,5aS,6aS,6bR,9R,9aR,11aR,11bS)- [ACD/Index Name]
Pleurocin B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 566.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.7±6.0 kJ/mol
Flash Point: 180.1±23.6 °C
Index of Refraction: 1.549
Molar Refractivity: 126.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18535.85
ACD/KOC (pH 5.5): 39503.00
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18535.65
ACD/KOC (pH 7.4): 39502.57
Polar Surface Area: 70 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 397.1±5.0 cm3

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