ChemSpider 2D Image | (1aS,3aS,7S,7aR,9S,10S,10aS)-7-Acetoxy-4-[(1S,2R)-1,2-diacetoxy-4-methyl-3-penten-1-yl]-9-hydroxy-1a-methyl-8-methylene-1a,2,3,3a,7,7a,8,9,10,10a-decahydrooxireno[5,6]cyclonona[1,2-c]pyran-10-yl benzo ate | C33H40O11

(1aS,3aS,7S,7aR,9S,10S,10aS)-7-Acetoxy-4-[(1S,2R)-1,2-diacetoxy-4-methyl-3-penten-1-yl]-9-hydroxy-1a-methyl-8-methylene-1a,2,3,3a,7,7a,8,9,10,10a-decahydrooxireno[5,6]cyclonona[1,2-c]pyran-10-yl benzo ate

  • Molecular FormulaC33H40O11
  • Average mass612.664 Da
  • Monoisotopic mass612.257080 Da
  • ChemSpider ID9694858

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1aS,3aS,7S,7aR,9S,10S,10aS)-7-Acetoxy-4-[(1S,2R)-1,2-diacetoxy-4-methyl-3-penten-1-yl]-9-hydroxy-1a-methyl-8-methylen-1a,2,3,3a,7,7a,8,9,10,10a-decahydrooxireno[5,6]cyclonona[1,2-c]pyran-10-yl-benzoa t [German] [ACD/IUPAC Name]
(1aS,3aS,7S,7aR,9S,10S,10aS)-7-Acetoxy-4-[(1S,2R)-1,2-diacetoxy-4-methyl-3-penten-1-yl]-9-hydroxy-1a-methyl-8-methylene-1a,2,3,3a,7,7a,8,9,10,10a-decahydrooxireno[5,6]cyclonona[1,2-c]pyran-10-yl benzo ate [ACD/IUPAC Name]
Benzoate de (1aS,3aS,7S,7aR,9S,10S,10aS)-7-acétoxy-4-[(1S,2R)-1,2-diacétoxy-4-méthyl-3-pentén-1-yl]-9-hydroxy-1a-méthyl-8-méthylène-1a,2,3,3a,7,7a,8,9,10,10a-décahydrooxiréno[5,6]cyclonona[1,2-c]pyran -10-yle [French] [ACD/IUPAC Name]
Oxireno[5,6]cyclonona[1,2-c]pyran-7,9,10-triol, 4-[(1S,2R)-1,2-bis(acetyloxy)-4-methyl-3-penten-1-yl]-1a,2,3,3a,7,7a,8,9,10,10a-decahydro-1a-methyl-8-methylene-, 7-acetate 10-benzoate, (1aS,3aS,7S,7aR ,9S,10S,10aS)- [ACD/Index Name]
florxenilide B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL500720/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 692.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 213.5±25.0 °C
Index of Refraction: 1.567
Molar Refractivity: 156.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1406.65
ACD/KOC (pH 5.5): 6238.36
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1406.65
ACD/KOC (pH 7.4): 6238.35
Polar Surface Area: 147 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 479.9±5.0 cm3

Click to predict properties on the Chemicalize site


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