ChemSpider 2D Image | (1S,5R,6R,13R,14S,15R,17R,18S)-14-Acetoxy-6-(3-furyl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0~2,11~.0~5,10~.0~13,17~]octadeca-2(11),9-dien-17-yl 2-met hylpropanoate | C33H38O11

(1S,5R,6R,13R,14S,15R,17R,18S)-14-Acetoxy-6-(3-furyl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-17-yl 2-met hylpropanoate

  • Molecular FormulaC33H38O11
  • Average mass610.648 Da
  • Monoisotopic mass610.241394 Da
  • ChemSpider ID30771009

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,5R,6R,13R,14S,15R,17R,18S)-14-Acetoxy-6-(3-furyl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-17-yl 2-met ; hylpropanoate [ACD/IUPAC Name]
(1S,5R,6R,13R,14S,15R,17R,18S)-14-Acetoxy-6-(3-furyl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-17-yl-2-met ; hylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (1S,5R,6R,13R,14S,15R,17R,18S)-14-acétoxy-6-(3-furyl)-13-hydroxy-18-(2-méthoxy-2-oxoéthyl)-1,5,15-triméthyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadéca-2( 
11),9-dién-17-yle [French] [ACD/IUPAC Name]
6,8-Methanocyclopenta[5,6]naphtho[2,1-c]pyran-9-acetic acid, 12-(acetyloxy)-1-(3-furanyl)-1,3,5,6,6a,7,8,9,9a,10,11,11a-dodecahydro-6-hydroxy-8,9a,11a-trimethyl-6a-(2-methyl-1-oxopropoxy)-3,5-dioxo-, methyl ester, (1R,6R,6aR,8R,9S,9aS,11aR,12S)- [ACD/Index Name]
thaixylomolin F

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

Density: 1.4±0.1 g/cm3
Boiling Point: 696.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 374.9±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 151.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 181.36
ACD/KOC (pH 5.5): 1439.69
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 181.08
ACD/KOC (pH 7.4): 1437.49
Polar Surface Area: 156 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 445.8±5.0 cm3

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