ChemSpider 2D Image | Methyl [(1S,2S,4S,5S,6S,11R,12S,13R,14S,15S,17R,18S)-14-acetoxy-6-(3-furyl)-2,4,11,12,13,17-hexahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0~2,11~.0~5,10~.0~13,17~]octadec-9-en-18-yl]acetat e | C29H36O13

Methyl [(1S,2S,4S,5S,6S,11R,12S,13R,14S,15S,17R,18S)-14-acetoxy-6-(3-furyl)-2,4,11,12,13,17-hexahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-9-en-18-yl]acetat e

  • Molecular FormulaC29H36O13
  • Average mass592.588 Da
  • Monoisotopic mass592.215576 Da
  • ChemSpider ID9608175

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

[(1S,2S,4S,5S,6S,11R,12S,13R,14S,15S,17R,18S)-14-Acétoxy-6-(3-furyl)-2,4,11,12,13,17-hexahydroxy-1,5,15-triméthyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadéc-9-én-18-yl]acétate de mé thyle [French] [ACD/IUPAC Name]
6,8-Methanocyclopenta[5,6]naphtho[2,1-c]pyran-9-acetic acid, 12-(acetyloxy)-1-(3-furanyl)-1,3,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4b,5,6,6a,9b,11-hexahydroxy-8,9a,11a-trimethyl-3-oxo-, meth yl ester, (1S,4bR,5S,6R,6aR,8S,9S,9aS,9bS,11S,11aS,12S)- [ACD/Index Name]
Methyl [(1S,2S,4S,5S,6S,11R,12S,13R,14S,15S,17R,18S)-14-acetoxy-6-(3-furyl)-2,4,11,12,13,17-hexahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-9-en-18-yl]acetat e [ACD/IUPAC Name]
Methyl-[(1S,2S,4S,5S,6S,11R,12S,13R,14S,15S,17R,18S)-14-acetoxy-6-(3-furyl)-2,4,11,12,13,17-hexahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-9-en-18-yl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 697.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 375.5±31.5 °C
Index of Refraction: 1.661
Molar Refractivity: 139.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.79
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.78
Polar Surface Area: 213 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 83.8±5.0 dyne/cm
Molar Volume: 376.6±5.0 cm3

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