ChemSpider 2D Image | Methyl {(1S,3R,4R,5S,7S,8R,10R,11S,12S,13R)-4,5,11-triacetoxy-13-[(5S)-5-hydroxy-2-oxo-2,5-dihydro-3-furanyl]-6,6,8,12-tetramethyl-17-methylene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0~1,12~.0~3,8~]hep
tadec-7-yl}acetate | C33H40O15

Methyl {(1S,3R,4R,5S,7S,8R,10R,11S,12S,13R)-4,5,11-triacetoxy-13-[(5S)-5-hydroxy-2-oxo-2,5-dihydro-3-furanyl]-6,6,8,12-tetramethyl-17-methylene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]hep tadec-7-yl}acetate

  • Molecular FormulaC33H40O15
  • Average mass676.662 Da
  • Monoisotopic mass676.236694 Da
  • ChemSpider ID58858921
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

{(1S,3R,4R,5S,7S,8R,10R,11S,12S,13R)-4,5,11-Triacétoxy-13-[(5S)-5-hydroxy-2-oxo-2,5-dihydro-3-furanyl]-6,6,8,12-tétraméthyl-17-méthylène-9,15-dioxo-2,14-dioxatétracyclo[8.6.1.01,12.03,8]heptadéc-7 
-yl}acétate de méthyle [French] [ACD/IUPAC Name]
6,12a-Methano-2H,4H-pyrano[4,3-b][1]benzoxocin-8-acetic acid, 5,10,11-tris(acetyloxy)-4-[(5S)-2,5-dihydro-5-hydroxy-2-oxo-3-furanyl]undecahydro-4a,7a,9,9-tetramethyl-13-methylene-2,7-dioxo-, methyl es ter, (4R,4aS,5S,6R,7aR,8S,10S,11R,11aR,12aS)- [ACD/Index Name]
Methyl {(1S,3R,4R,5S,7S,8R,10R,11S,12S,13R)-4,5,11-triacetoxy-13-[(5S)-5-hydroxy-2-oxo-2,5-dihydro-3-furanyl]-6,6,8,12-tetramethyl-17-methylene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]hep tadec-7-yl}acetate [ACD/IUPAC Name]
Methyl-{(1S,3R,4R,5S,7S,8R,10R,11S,12S,13R)-4,5,11-triacetoxy-13-[(5S)-5-hydroxy-2-oxo-2,5-dihydro-3-furanyl]-6,6,8,12-tetramethyl-17-methylen-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]hept adec-7-yl}acetat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 792.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.4±6.0 kJ/mol
Flash Point: 247.4±26.4 °C
Index of Refraction: 1.567
Molar Refractivity: 158.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 8.03
ACD/KOC (pH 5.5): 154.60
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 8.00
ACD/KOC (pH 7.4): 153.97
Polar Surface Area: 204 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 484.6±5.0 cm3

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