ChemSpider 2D Image | Applanatumin A | C32H30O12

Applanatumin A

  • Molecular FormulaC32H30O12
  • Average mass606.573 Da
  • Monoisotopic mass606.173706 Da
  • ChemSpider ID34947476

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,2'R,5'S)-5'-{(1S,5S,7R,8R)-7-Carboxy-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-formyl-8-hydroxybicyclo[3.3.1]non-3-en-1-yl}-5-hydroxy-3-oxo-3H-spiro[1-benzofuran-2,1'-cyclopentane]-2'-carbonsäure [German] [ACD/IUPAC Name]
(2R,2'R,5'S)-5'-{(1S,5S,7R,8R)-7-Carboxy-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-formyl-8-hydroxybicyclo[3.3.1]non-3-en-1-yl}-5-hydroxy-3-oxo-3H-spiro[1-benzofuran-2,1'-cyclopentane]-2'-carboxylic ac id [ACD/IUPAC Name]
Acide (2R,2'R,5'S)-5'-{(1S,5S,7R,8R)-7-carboxy-7-[2-(2,5-dihydroxyphényl)-2-oxoéthyl]-3-formyl-8-hydroxybicyclo[3.3.1]non-3-én-1-yl}-5-hydroxy-3-oxo-3H-spiro[1-benzofuran-2,1'-cyclopentane]-2'-carboxy lique [French] [ACD/IUPAC Name]
Applanatumin A
Spiro[benzofuran-2(3H),1'-cyclopentane]-2'-carboxylic acid, 5'-[(1S,5S,7R,8R)-7-carboxy-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-formyl-8-hydroxybicyclo[3.3.1]non-3-en-1-yl]-5-hydroxy-3-oxo-, (2R,2'R, 5'S)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 965.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.3±3.0 kJ/mol
Flash Point: 316.1±27.8 °C
Index of Refraction: 1.731
Molar Refractivity: 147.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.74
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 216 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 101.9±5.0 dyne/cm
Molar Volume: 368.4±5.0 cm3

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