ChemSpider 2D Image | (1R,2S,5R,6R,13R,14S,16S)-16-[(1R)-1-Acetoxy-2-methoxy-2-oxoethyl]-6-(3-furyl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0~2,11~.0~5,10~]heptadeca-9,11-dien-14-yl 2-methylprop anoate | C33H40O11

(1R,2S,5R,6R,13R,14S,16S)-16-[(1R)-1-Acetoxy-2-methoxy-2-oxoethyl]-6-(3-furyl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl 2-methylprop anoate

  • Molecular FormulaC33H40O11
  • Average mass612.664 Da
  • Monoisotopic mass612.257080 Da
  • ChemSpider ID35517158

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1R,2S,5R,6R,13R,14S,16S)-16-[(1R)-1-Acetoxy-2-methoxy-2-oxoethyl]-6-(3-furyl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl 2-methylprop anoate [ACD/IUPAC Name]
(1R,2S,5R,6R,13R,14S,16S)-16-[(1R)-1-Acetoxy-2-methoxy-2-oxoethyl]-6-(3-furyl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl-2-methylprop anoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (1R,2S,5R,6R,13R,14S,16S)-16-[(1R)-1-acétoxy-2-méthoxy-2-oxoéthyl]-6-(3-furyl)-13-hydroxy-1,5,15,15-tétraméthyl-8,17-dioxo-7-oxatétracyclo[11.3.1.02,11.05,10]heptadéca-9,11-d
 ién-14-yle [French] [ACD/IUPAC Name]
7,11-Methano-2H-cycloocta[3,4]benzo[1,2-c]pyran-8-acetic acid, α-(acetyloxy)-4-(3-furanyl)-4,4a,5,6,6a,7,8,9,10,11-decahydro-11-hydroxy-4a,7,9,9-tetramethyl-10-(2-methyl-1-oxopropoxy)-2,13-dioxo-, methyl ester, (αR,4R,4aR,6aS,7R,8S,10S,11R)- [ACD/Index 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: 727.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.5±3.0 kJ/mol
Flash Point: 393.7±32.9 °C
Index of Refraction: 1.574
Molar Refractivity: 153.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 698.03
ACD/KOC (pH 5.5): 3777.84
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 697.54
ACD/KOC (pH 7.4): 3775.23
Polar Surface Area: 156 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 465.6±5.0 cm3

Click to predict properties on the Chemicalize site


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