ChemSpider 2D Image | (1'S,2R,3'R,4S,7'R,9'R,10'S,13'S,15'R,18'S,19'S,21'S,25'S)-13'-Hydroxy-9'-(hydroxymethyl)-4,9',19',21'-tetramethyldihydro-5H,5'H,14'H,20'H-spiro[furan-2,17'-[4,8,16,24]tetraoxaheptacyclo[13.8.1.1~15,1 8~.0~1,13~.0~3,7~.0~3,10~.0~21,25~]pentacosane]-5,5',14',20'-tetrone | C29H36O11

(1'S,2R,3'R,4S,7'R,9'R,10'S,13'S,15'R,18'S,19'S,21'S,25'S)-13'-Hydroxy-9'-(hydroxymethyl)-4,9',19',21'-tetramethyldihydro-5H,5'H,14'H,20'H-spiro[furan-2,17'-[4,8,16,24]tetraoxaheptacyclo[13.8.1.115,1 8.01,13.03,7.03,10.021,25]pentacosane]-5,5',14',20'-tetrone

  • Molecular FormulaC29H36O11
  • Average mass560.589 Da
  • Monoisotopic mass560.225769 Da
  • ChemSpider ID24679765

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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(1'S,2R,3'R,4S,7'R,9'R,10'S,13'S,15'R,18'S,19'S,21'S,25'S)-13'-Hydroxy-9'-(hydroxymethyl)-4,9',19',21'-tetramethyldihydro-5H,5'H,14'H,20'H-spiro[furan-2,17'-[4,8,16,24]tetraoxaheptacyclo[13.8.1.115,1 8.01,13.03,7.03,10.021,25]pentacosane]-5,5',14',20'-tetrone [ACD/IUPAC Name]
SCHIGRANDILACTONE A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 823.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.2±6.0 kJ/mol
Flash Point: 274.3±27.8 °C
Index of Refraction: 1.631
Molar Refractivity: 132.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.28
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.28
Polar Surface Area: 155 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 70.3±5.0 dyne/cm
Molar Volume: 371.0±5.0 cm3

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