ChemSpider 2D Image | Methyl (1R,2S,5S,10S,11S,13R,15S)-15-hydroxy-2,6,6,10,13,15-hexamethyl-17-methylene-7,14,16-trioxotetracyclo[11.3.1.0~2,11~.0~5,10~]heptadecane-1-carboxylate | C26H36O6

Methyl (1R,2S,5S,10S,11S,13R,15S)-15-hydroxy-2,6,6,10,13,15-hexamethyl-17-methylene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadecane-1-carboxylate

  • Molecular FormulaC26H36O6
  • Average mass444.560 Da
  • Monoisotopic mass444.251190 Da
  • ChemSpider ID28485231

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,2S,5S,10S,11S,13R,15S)-15-Hydroxy-2,6,6,10,13,15-hexaméthyl-17-méthylène-7,14,16-trioxotétracyclo[11.3.1.02,11.05,10]heptadécane-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
7,11-Methanocycloocta[a]naphthalene-7(2H)-carboxylic acid, tetradecahydro-9-hydroxy-4,4,6a,9,11,12b-hexamethyl-13-methylene-3,8,10-trioxo-, methyl ester, (4aS,6aS,7R,9S,11R,12aS,12bS)- [ACD/Index Name]
Methyl (1R,2S,5S,10S,11S,13R,15S)-15-hydroxy-2,6,6,10,13,15-hexamethyl-17-methylene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadecane-1-carboxylate [ACD/IUPAC Name]
Methyl-(1R,2S,5S,10S,11S,13R,15S)-15-hydroxy-2,6,6,10,13,15-hexamethyl-17-methylen-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadecan-1-carboxylat [German] [ACD/IUPAC Name]
methyl (4aS,6aS,7R,9S,11R,12aS,12bS)-9-hydroxy-4,4,6a,9,11,12b-hexamethyl-13-methylidene-3,8,10-trioxotetradecahydro-7,11-methanocycloocta[a]naphthalene-7(2H)-carboxylate
preaustinoid A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 549.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.4±6.0 kJ/mol
Flash Point: 177.8±23.6 °C
Index of Refraction: 1.550
Molar Refractivity: 117.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 775.78
ACD/KOC (pH 5.5): 4074.51
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 774.81
ACD/KOC (pH 7.4): 4069.41
Polar Surface Area: 98 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 369.1±5.0 cm3

Click to predict properties on the Chemicalize site


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