ChemSpider 2D Image | (7alpha)-7-{[(4aR,5R,8S,8aR)-5-Hydroxy-8-isopropyl-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]methyl}abieta-8(14),9(11),12-trien-12-ol | C35H54O2

(7α)-7-{[(4aR,5R,8S,8aR)-5-Hydroxy-8-isopropyl-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]methyl}abieta-8(14),9(11),12-trien-12-ol

  • Molecular FormulaC35H54O2
  • Average mass506.802 Da
  • Monoisotopic mass506.412384 Da
  • ChemSpider ID9737266

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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(7α)-7-{[(4aR,5R,8S,8aR)-5-Hydroxy-8-isopropyl-5-méthyl-3,4,4a,5,6,7,8,8a-octahydro-2-naphtalényl]méthyl}abiéta-8(14),9(11),12-trién-12-ol [French] [ACD/IUPAC Name]
(7α)-7-{[(4aR,5R,8S,8aR)-5-Hydroxy-8-isopropyl-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]methyl}abieta-8(14),9(11),12-trien-12-ol [ACD/IUPAC Name]
(7α)-7-{[(4aR,5R,8S,8aR)-5-Hydroxy-8-isopropyl-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalinyl]methyl}abieta-8(14),9(11),12-trien-12-ol [German] [ACD/IUPAC Name]
3-Phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-2-(1-methylethyl)-10-[[(4aR,5R,8S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-5-hydroxy-5-methyl-8-(1-methylethyl)-2-naphthalenyl]methyl]-, (4bS,8aS ,10S)- [ACD/Index Name]
(7α)-7-{[(4aR,5R,8S,8aR)-5-hydroxy-5-methyl-8-(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl}abieta-8,11,13-trien-12-ol
3-phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-2-(1-methylethyl)-10-[[(4aR,5R,8S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-5-hydroxy-5-methyl-8-(1-methylethyl)-2-naphthalenyl]methyl]-, (4bS,8aS,10S)-
Ferrugicadinol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465221/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 600.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 237.3±26.1 °C
Index of Refraction: 1.536
Molar Refractivity: 156.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 11.75
ACD/LogD (pH 5.5): 10.74
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.74
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 40 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 500.8±3.0 cm3

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