ChemSpider 2D Image | Methyl [(1S,2R,3S,4R,7S,8S,12R,14R,15S,16S,17S,18S)-8-(3-furyl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0~2,14~.0~3,12~.0~4,18~.0~7,12~]nonadec-17-yl]acetate | C27H34O9

Methyl [(1S,2R,3S,4R,7S,8S,12R,14R,15S,16S,17S,18S)-8-(3-furyl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadec-17-yl]acetate

  • Molecular FormulaC27H34O9
  • Average mass502.553 Da
  • Monoisotopic mass502.220276 Da
  • ChemSpider ID9905534

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

[(1S,2R,3S,4R,7S,8S,12R,14R,15S,16S,17S,18S)-8-(3-Furyl)-1,3,15-trihydroxy-7,16,18-triméthyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadéc-17-yl]acétate de méthyle [French] [ACD/IUPAC Name]
2,4-Methano-1H-furo[2',3',4',5':4,5]fluoreno[3,4-c]pyran-12-acetic acid, 7-(3-furanyl)tetradecahydro-1,3a,11c-trihydroxy-2,4,6a-trimethyl-9-oxo-, methyl ester, (1S,2S,3aS,4S,4aR,6aS,7S,10aR,11aR,11bR, 11cS,12S)- [ACD/Index Name]
Methyl [(1S,2R,3S,4R,7S,8S,12R,14R,15S,16S,17S,18S)-8-(3-furyl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadec-17-yl]acetate [ACD/IUPAC Name]
Methyl-[(1S,2R,3S,4R,7S,8S,12R,14R,15S,16S,17S,18S)-8-(3-furyl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadec-17-yl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 685.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 368.4±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 123.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 12.02
ACD/KOC (pH 5.5): 206.37
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 12.02
ACD/KOC (pH 7.4): 206.37
Polar Surface Area: 136 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 344.3±5.0 cm3

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