ChemSpider 2D Image | Methyl (1R,12S,13S,17S,27S)-5,7,12,20,22,27-hexahydroxy-24-methyl-9,18-dioxo-14-oxaheptacyclo[15.10.2.0~1,19~.0~3,16~.0~6,15~.0~8,13~.0~21,26~]nonacosa-3,5,7,15,19,21,23,25,28-nonaene-13-carboxylate | C31H26O11

Methyl (1R,12S,13S,17S,27S)-5,7,12,20,22,27-hexahydroxy-24-methyl-9,18-dioxo-14-oxaheptacyclo[15.10.2.01,19.03,16.06,15.08,13.021,26]nonacosa-3,5,7,15,19,21,23,25,28-nonaene-13-carboxylate

  • Molecular FormulaC31H26O11
  • Average mass574.531 Da
  • Monoisotopic mass574.147522 Da
  • ChemSpider ID78441035

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,12S,13S,17S,27S)-5,7,12,20,22,27-Hexahydroxy-24-méthyl-9,18-dioxo-14-oxaheptacyclo[15.10.2.01,19.03,16.06,15.08,13.021,26]nonacosa-3,5,7,15,19,21,23,25,28-nonaène-13-carboxylate de méthy le [French] [ACD/IUPAC Name]
17aH-8a,16-Ethenonaphtho[2',3':5,6]cyclohepta[1,2-c]xanthene-17a-carboxylic acid, 1,2,3,4,8,9,15,16-octahydro-1,5,6,9,13,14-hexahydroxy-11-methyl-4,15-dioxo-, methyl ester, (1S,8aR,9S,16S,17aS)- [ACD/Index Name]
Methyl (1R,12S,13S,17S,27S)-5,7,12,20,22,27-hexahydroxy-24-methyl-9,18-dioxo-14-oxaheptacyclo[15.10.2.01,19.03,16.06,15.08,13.021,26]nonacosa-3,5,7,15,19,21,23,25,28-nonaene-13-carboxylate [ACD/IUPAC Name]
Methyl-(1R,12S,13S,17S,27S)-5,7,12,20,22,27-hexahydroxy-24-methyl-9,18-dioxo-14-oxaheptacyclo[15.10.2.01,19.03,16.06,15.08,13.021,26]nonacosa-3,5,7,15,19,21,23,25,28-nonaen-13-carboxylat [German] [ACD/IUPAC Name]
Xanthoquinodin B4

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

Density: 1.7±0.1 g/cm3
Boiling Point: 829.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.3±3.0 kJ/mol
Flash Point: 275.5±27.8 °C
Index of Refraction: 1.801
Molar Refractivity: 141.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 17.27
ACD/KOC (pH 5.5): 89.77
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.10
Polar Surface Area: 191 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 111.5±5.0 dyne/cm
Molar Volume: 329.7±5.0 cm3

Click to predict properties on the Chemicalize site


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