Found 25 results

Search term: MF = 'C_{40}H_{54}O_{5}'
ChemSpider 2D Image | (1S,5S,8R,9S,11S,12S,14S)-3-Hydroxy-14-(2-{[(1S,3S,7S,9aR)-6-hydroxy-1,4,7-trimethyl-3-(2-methyl-1-propen-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-5-yl]oxy}-2-propanyl)-1,5,9-trimethyltetracyclo[9.2.1 .0~4,12~.0~8,12~]tetradec-3-ene-2,13-dione | C40H54O5

(1S,5S,8R,9S,11S,12S,14S)-3-Hydroxy-14-(2-{[(1S,3S,7S,9aR)-6-hydroxy-1,4,7-trimethyl-3-(2-methyl-1-propen-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-5-yl]oxy}-2-propanyl)-1,5,9-trimethyltetracyclo[9.2.1 .04,12.08,12]tetradec-3-ene-2,13-dione

  • Molecular FormulaC40H54O5
  • Average mass614.854 Da
  • Monoisotopic mass614.397095 Da
  • ChemSpider ID359877

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,5S,8R,9S,11S,12S,14S)-3-Hydroxy-14-(2-{[(1S,3S,7S,9aR)-6-hydroxy-1,4,7-trimethyl-3-(2-methyl-1-propen-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-5-yl]oxy}-2-propanyl)-1,5,9-trimethyltetracyclo[9.2.1 ;.04,12.08,12]tetradec-3-en-2,13-dion [German] [ACD/IUPAC Name]
(1S,5S,8R,9S,11S,12S,14S)-3-Hydroxy-14-(2-{[(1S,3S,7S,9aR)-6-hydroxy-1,4,7-trimethyl-3-(2-methyl-1-propen-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-5-yl]oxy}-2-propanyl)-1,5,9-trimethyltetracyclo[9.2.1 ;.04,12.08,12]tetradec-3-ene-2,13-dione [ACD/IUPAC Name]
(1S,5S,8R,9S,11S,12S,14S)-3-Hydroxy-14-(2-{[(1S,3S,7S,9aR)-6-hydroxy-1,4,7-triméthyl-3-(2-méthyl-1-propén-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phénalén-5-yl]oxy}-2-propanyl)-1,5,9-triméthyltétracyclo[9.2.1 ;.04,12.08,12]tétradéc-3-ène-2,13-dione [French] [ACD/IUPAC Name]
8,9b-Methano-9bH-benz[cd]azulene-7,10(2H)-dione, 9-[1-[[(1S,3S,7S,9aR)-2,3,7,8,9,9a-hexahydro-6-hydroxy-1,4,7-trimethyl-3-(2-methyl-1-propen-1-yl)-1H-phenalen-5-yl]oxy]-1-methylethyl]-1,2a,3,4,5,8,9,9 a-octahydro-6-hydroxy-2,5,8-trimethyl-, (2S,2aR,5S,8S,9S,9aS,9bS)- [ACD/Index Name]

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

NSC725002 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 699.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 208.8±25.0 °C
Index of Refraction: 1.601
Molar Refractivity: 175.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 10.69
ACD/LogD (pH 5.5): 10.05
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6956664.00
ACD/LogD (pH 7.4): 10.02
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6542057.50
Polar Surface Area: 84 Å2
Polarizability: 69.7±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 513.8±5.0 cm3

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