ChemSpider 2D Image | (1aR,4S,5S,5aR,8aS,8bR,9aR,9bR)-4-Acetoxy-5-({[(2R,3R)-2,3-dimethyl-2-oxiranyl]carbonyl}oxy)-9a-methyl-6-methylene-7-oxo-1a,4,5,5a,6,7,8a,8b,9a,9b-decahydrobisoxireno[7,8:9,10]cyclodeca[1,2-b]furan-3- carboxylic acid | C22H24O11

(1aR,4S,5S,5aR,8aS,8bR,9aR,9bR)-4-Acetoxy-5-({[(2R,3R)-2,3-dimethyl-2-oxiranyl]carbonyl}oxy)-9a-methyl-6-methylene-7-oxo-1a,4,5,5a,6,7,8a,8b,9a,9b-decahydrobisoxireno[7,8:9,10]cyclodeca[1,2-b]furan-3- carboxylic acid

  • Molecular FormulaC22H24O11
  • Average mass464.419 Da
  • Monoisotopic mass464.131866 Da
  • ChemSpider ID24691686

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1aR,4S,5S,5aR,8aS,8bR,9aR,9bR)-4-Acetoxy-5-({[(2R,3R)-2,3-dimethyl-2-oxiranyl]carbonyl}oxy)-9a-methyl-6-methylen-7-oxo-1a,4,5,5a,6,7,8a,8b,9a,9b-decahydrobisoxireno[7,8:9,10]cyclodeca[1,2-b]furan-3-c arbonsäure [German] [ACD/IUPAC Name]
(1aR,4S,5S,5aR,8aS,8bR,9aR,9bR)-4-Acetoxy-5-({[(2R,3R)-2,3-dimethyl-2-oxiranyl]carbonyl}oxy)-9a-methyl-6-methylene-7-oxo-1a,4,5,5a,6,7,8a,8b,9a,9b-decahydrobisoxireno[7,8:9,10]cyclodeca[1,2-b]furan-3- carboxylic acid [ACD/IUPAC Name]
Acide (1aR,4S,5S,5aR,8aS,8bR,9aR,9bR)-4-acétoxy-5-({[(2R,3R)-2,3-diméthyl-2-oxiranyl]carbonyl}oxy)-9a-méthyl-6-méthylène-7-oxo-1a,4,5,5a,6,7,8a,8b,9a,9b-décahydrobisoxiréno[7,8:9,10]cyclodéca[1,2-b]fu rane-3-carboxylique [French] [ACD/IUPAC Name]
Bisoxireno[7,8:9,10]cyclodeca[1,2-b]furan-3-carboxylic acid, 4-(acetyloxy)-5-[[[(2R,3R)-2,3-dimethyloxiranyl]carbonyl]oxy]-1a,4,5,5a,6,7,8a,8b,9a,9b-decahydro-9a-methyl-6-methylene-7-oxo-, (1aR,4S,5S, 5aR,8aS,8bR,9aR,9bR)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463571/
LEUCANTHIN B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 640.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 103.2±6.0 kJ/mol
Flash Point: 222.2±25.0 °C
Index of Refraction: 1.592
Molar Refractivity: 105.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -1.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 311.0±5.0 cm3

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