ChemSpider 2D Image | Methyl [(1S,2S,3R,4R,5S,6R,8R,13S,16R)-3,4-diacetoxy-6-(2-furyl)-8-hydroxy-5,15,15-trimethyl-19-oxo-12,14-dioxapentacyclo[11.3.3.0~1,13~.0~2,10~.0~5,9~]nonadec-9-en-16-yl]acetate | C31H38O11

Methyl [(1S,2S,3R,4R,5S,6R,8R,13S,16R)-3,4-diacetoxy-6-(2-furyl)-8-hydroxy-5,15,15-trimethyl-19-oxo-12,14-dioxapentacyclo[11.3.3.01,13.02,10.05,9]nonadec-9-en-16-yl]acetate

  • Molecular FormulaC31H38O11
  • Average mass586.627 Da
  • Monoisotopic mass586.241394 Da
  • ChemSpider ID24713286
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

[(1S,2S,3R,4R,5S,6R,8R,13S,16R)-3,4-Diacétoxy-6-(2-furyl)-8-hydroxy-5,15,15-triméthyl-19-oxo-12,14-dioxapentacyclo[11.3.3.01,13.02,10.05,9]nonadéc-9-én-16-yl]acétate de méthyle [French] [ACD/IUPAC Name]
3a,10a-Propanofuro[2,3-b]indeno[5,4-d]pyran-3-acetic acid, 4,5-bis(acetyloxy)-6-(2-furanyl)-2,3,3b,4,5,5a,6,7,8,9-decahydro-8-hydroxy-2,2,5a-trimethyl-11-oxo-, methyl ester, (3R,3aS,3bS,4R,5R,5aS,6R,8 R,10aS)- [ACD/Index Name]
Methyl [(1S,2S,3R,4R,5S,6R,8R,13S,16R)-3,4-diacetoxy-6-(2-furyl)-8-hydroxy-5,15,15-trimethyl-19-oxo-12,14-dioxapentacyclo[11.3.3.01,13.02,10.05,9]nonadec-9-en-16-yl]acetate [ACD/IUPAC Name]
Methyl-[(1S,2S,3R,4R,5S,6R,8R,13S,16R)-3,4-diacetoxy-6-(2-furyl)-8-hydroxy-5,15,15-trimethyl-19-oxo-12,14-dioxapentacyclo[11.3.3.01,13.02,10.05,9]nonadec-9-en-16-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: 674.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 361.7±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 144.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.91
ACD/KOC (pH 5.5): 1057.87
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.91
ACD/KOC (pH 7.4): 1057.87
Polar Surface Area: 148 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 430.6±5.0 cm3

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