ChemSpider 2D Image | (1R,2R,3R,4S,5R,6R,8R,10R,11R)-2-Acetoxy-3-hydroxy-5-{2-[(2R,3S)-2-hydroxytetrahydro-3-furanyl]ethyl}-4,5-dimethylspiro[12-oxatricyclo[6.2.2.0~1,6~]dodecane-10,2'-oxiran]-11-yl (2E)-2-methyl-2-butenoa te | C27H40O9

(1R,2R,3R,4S,5R,6R,8R,10R,11R)-2-Acetoxy-3-hydroxy-5-{2-[(2R,3S)-2-hydroxytetrahydro-3-furanyl]ethyl}-4,5-dimethylspiro[12-oxatricyclo[6.2.2.01,6]dodecane-10,2'-oxiran]-11-yl (2E)-2-methyl-2-butenoa te

  • Molecular FormulaC27H40O9
  • Average mass508.601 Da
  • Monoisotopic mass508.267242 Da
  • ChemSpider ID23326452

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2R,3R,4S,5R,6R,8R,10R,11R)-2-Acetoxy-3-hydroxy-5-{2-[(2R,3S)-2-hydroxytetrahydro-3-furanyl]ethyl}-4,5-dimethylspiro[12-oxatricyclo[6.2.2.01,6]dodecane-10,2'-oxiran]-11-yl (2E)-2-methyl-2-butenoa te [ACD/IUPAC Name]
(2R,4R,4aR,5R,6R,7S,8R,8aR)-5-(acetyloxy)-6-hydroxy-8-{2-[(2R,3S)-2-hydroxytetrahydrofuran-3-yl]ethyl}-7,8-dimethyloctahydrospiro[2,4a-(epoxymethano)naphthalene-4,2'-oxiran]-9-yl (2E)-2-methylbut-2-enoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL452746/
Scutegalin B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.4±6.0 kJ/mol
Flash Point: 202.6±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 128.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.51
ACD/KOC (pH 5.5): 312.94
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.51
ACD/KOC (pH 7.4): 312.94
Polar Surface Area: 124 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 394.5±5.0 cm3

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