ChemSpider 2D Image | Methyl [(1S,2S,3R,5R,6R,10S,13R,14S,16S)-3,14-diacetoxy-6-(3-furyl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0~2,11~.0~5,10~]heptadec-11-en-16-yl]acetate | C31H38O11

Methyl [(1S,2S,3R,5R,6R,10S,13R,14S,16S)-3,14-diacetoxy-6-(3-furyl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate

  • Molecular FormulaC31H38O11
  • Average mass586.627 Da
  • Monoisotopic mass586.241394 Da
  • ChemSpider ID29414668

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

[(1S,2S,3R,5R,6R,10S,13R,14S,16S)-3,14-Diacétoxy-6-(3-furyl)-13-hydroxy-1,5,15,15-tétraméthyl-8,17-dioxo-7-oxatétracyclo[11.3.1.02,11.05,10]heptadéc-11-én-16-yl]acétate de méthyle [French] [ACD/IUPAC Name]
1189801-55-5 [RN]
7,11-Methano-2H-cycloocta[3,4]benzo[1,2-c]pyran-8-acetic acid, 6,10-bis(acetyloxy)-4-(3-furanyl)-1,4,4a,5,6,6a,7,8,9,10,11,12b-dodecahydro-11-hydroxy-4a,7,9,9-tetramethyl-2,13-dioxo-, methyl ester, (4 R,4aR,6R,6aS,7S,8S,10S,11R,12bS)- [ACD/Index Name]
Methyl [(1S,2S,3R,5R,6R,10S,13R,14S,16S)-3,14-diacetoxy-6-(3-furyl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate [ACD/IUPAC Name]
Methyl-[(1S,2S,3R,5R,6R,10S,13R,14S,16S)-3,14-diacetoxy-6-(3-furyl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 684.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 367.9±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 144.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.66
ACD/KOC (pH 5.5): 618.15
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.64
ACD/KOC (pH 7.4): 617.89
Polar Surface Area: 156 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 440.3±5.0 cm3

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