ChemSpider 2D Image | (1S,2S,3aR,4R,4aS,4bR,6R,8aR,9aR,10R,10aR)-1-(Benzyloxy)-3a-hydroxy-2,4a,6,9a-tetramethyl-8-oxohexadecahydrocyclopenta[b]fluorene-4,6,10-triyl triacetate | C33H44O9

(1S,2S,3aR,4R,4aS,4bR,6R,8aR,9aR,10R,10aR)-1-(Benzyloxy)-3a-hydroxy-2,4a,6,9a-tetramethyl-8-oxohexadecahydrocyclopenta[b]fluorene-4,6,10-triyl triacetate

  • Molecular FormulaC33H44O9
  • Average mass584.697 Da
  • Monoisotopic mass584.298523 Da
  • ChemSpider ID23295407

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2S,3aR,4R,4aS,4bR,6R,8aR,9aR,10R,10aR)-1-(Benzyloxy)-3a-hydroxy-2,4a,6,9a-tetramethyl-8-oxohexadecahydrocyclopenta[b]fluoren-4,6,10-triyl-triacetat [German] [ACD/IUPAC Name]
(1S,2S,3aR,4R,4aS,4bR,6R,8aR,9aR,10R,10aR)-1-(Benzyloxy)-3a-hydroxy-2,4a,6,9a-tetramethyl-8-oxohexadecahydrocyclopenta[b]fluorene-4,6,10-triyl triacetate [ACD/IUPAC Name]
Cyclopenta[b]fluoren-8(1H)-one, 4,6,10-tris(acetyloxy)tetradecahydro-3a-hydroxy-2,4a,6,9a-tetramethyl-1-(phenylmethoxy)-, (1S,2S,3aR,4R,4aS,4bR,6R,8aR,9aR,10R,10aR)- [ACD/Index Name]
Triacétate de (1S,2S,3aR,4R,4aS,4bR,6R,8aR,9aR,10R,10aR)-1-(benzyloxy)-3a-hydroxy-2,4a,6,9a-tétraméthyl-8-oxohexadécahydrocyclopenta[b]fluorène-4,6,10-triyle [French] [ACD/IUPAC Name]
acetic acid (1S,2S,3aR,4R,4aS,4bR,6R,8aR,9aR,10R,10aR)-4,10-diacetoxy-1-benzyloxy-3a-hydroxy-2,4a,6,9a-tetramethyl-8-oxo-hexadecahydro-cyclopenta[b]fluoren-6-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL393905/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 626.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 190.4±25.0 °C
Index of Refraction: 1.564
Molar Refractivity: 152.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 484.65
ACD/KOC (pH 5.5): 2909.58
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 484.64
ACD/KOC (pH 7.4): 2909.58
Polar Surface Area: 125 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 468.4±5.0 cm3

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