ChemSpider 2D Image | (1S,3R,5S,6S,7S,9R,10R,13R,14R,16S,18R,20R,22S,24S)-7,13-Dihydroxy-1-methoxy-5,9,24-trimethyl-10-(2-oxo-2H-pyran-5-yl)-2,15,21,23-tetraoxaheptacyclo[20.3.1.0~3,20~.0~5,18~.0~6,14~.0~9,13~.0~14,16~]hex acosane-8,26-dione | C31H38O11

(1S,3R,5S,6S,7S,9R,10R,13R,14R,16S,18R,20R,22S,24S)-7,13-Dihydroxy-1-methoxy-5,9,24-trimethyl-10-(2-oxo-2H-pyran-5-yl)-2,15,21,23-tetraoxaheptacyclo[20.3.1.03,20.05,18.06,14.09,13.014,16]hex acosane-8,26-dione

  • Molecular FormulaC31H38O11
  • Average mass586.627 Da
  • Monoisotopic mass586.241394 Da
  • ChemSpider ID8005603

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1S,3R,5S,6S,7S,9R,10R,13R,14R,16S,18R,20R,22S,24S)-7,13-Dihydroxy-1-methoxy-5,9,24-trimethyl-10-(2-oxo-2H-pyran-5-yl)-2,15,21,23-tetraoxaheptacyclo[20.3.1.03,20.05,18.06,14.09,13.014,16]hex acosan-8,26-dion [German] [ACD/IUPAC Name]
(1S,3R,5S,6S,7S,9R,10R,13R,14R,16S,18R,20R,22S,24S)-7,13-Dihydroxy-1-methoxy-5,9,24-trimethyl-10-(2-oxo-2H-pyran-5-yl)-2,15,21,23-tetraoxaheptacyclo[20.3.1.03,20.05,18.06,14.09,13.014,16]hex acosane-8,26-dione [ACD/IUPAC Name]
(1S,3R,5S,6S,7S,9R,10R,13R,14R,16S,18R,20R,22S,24S)-7,13-Dihydroxy-1-méthoxy-5,9,24-triméthyl-10-(2-oxo-2H-pyran-5-yl)-2,15,21,23-tétraoxaheptacyclo[20.3.1.03,20.05,18.06,14.09,13.014,16]hex acosane-8,26-dione [French] [ACD/IUPAC Name]
8,12-Methano-10H-cyclopent[7,8]oxireno[8a,9]phenanthro[2,3-d][1,3,6]trioxonin-16,17(1H)-dione, hexadecahydro-3a,15-dihydroxy-12-methoxy-10,14a,16a-trimethyl-1-(2-oxo-2H-pyran-5-yl)-, (1R,3aR,3bR,4aS,5 aR,6aR,8S,10S,12S,13aR,14aS,14bS,15S,16aR)- [ACD/Index 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: 791.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.2±6.0 kJ/mol
Flash Point: 258.7±26.4 °C
Index of Refraction: 1.632
Molar Refractivity: 142.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.93
ACD/KOC (pH 5.5): 139.12
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.93
ACD/KOC (pH 7.4): 139.12
Polar Surface Area: 150 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 66.7±5.0 dyne/cm
Molar Volume: 399.8±5.0 cm3

Click to predict properties on the Chemicalize site


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