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Search term: CXSWMXMKWWOTPK-PZXRDPTESA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (4aS,10aR)-6-Hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenecarboxylic 6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenecarboxylic anhydride | C34H42O5

(4aS,10aR)-6-Hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenecarboxylic 6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenecarboxylic anhydride

  • Molecular FormulaC34H42O5
  • Average mass530.694 Da
  • Monoisotopic mass530.303223 Da
  • ChemSpider ID23258293

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

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

(4aS,10aR)-6-Hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrencarbonsäure6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrencarbonsäureanhydrid [German] [ACD/IUPAC Name]
(4aS,10aR)-6-Hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenecarboxylic 6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenecarboxylic anhydride [ACD/IUPAC Name]
(4aS,10aR)-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic 6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic anhydride (non-preferred name)
Anhydride (4aS,10aR)-6-hydroxy-1,4a-diméthyl-1,2,3,4,4a,9,10,10a-octahydro-1-phénanthrènecarboxylique-6-hydroxy-1,4a-diméthyl-1,2,3,4,4a,9,10,10a-octahydro-1-phénanthrènecarboxylique (non-preferred na me) [French] [ACD/IUPAC Name]
13-hydroxy-2,6-dimethyl-(2S,7R)-tricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-6-carboxylic 13-hydroxy-2,6-dimethyltricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-6-carboxylic anhydride
CHEMBL555373

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

Density: 1.2±0.1 g/cm3
Boiling Point: 678.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 214.3±25.0 °C
Index of Refraction: 1.587
Molar Refractivity: 150.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 8.63
ACD/LogD (pH 5.5): 8.22
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 701534.94
ACD/LogD (pH 7.4): 8.21
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 699592.75
Polar Surface Area: 84 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 447.0±3.0 cm3

Click to predict properties on the Chemicalize site


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