ChemSpider 2D Image | (3R,4R,4aS,6aR,12aR,12bR)-3-Bromo-4,12a,12b-trimethyl-4-(4-methyl-3-penten-1-yl)-2,3,4,4a,5,6,6a,7,12a,12b-decahydro-1H-benzo[c]xanthene-9-carboxylic acid | C27H37BrO3

(3R,4R,4aS,6aR,12aR,12bR)-3-Bromo-4,12a,12b-trimethyl-4-(4-methyl-3-penten-1-yl)-2,3,4,4a,5,6,6a,7,12a,12b-decahydro-1H-benzo[c]xanthene-9-carboxylic acid

  • Molecular FormulaC27H37BrO3
  • Average mass489.485 Da
  • Monoisotopic mass488.192596 Da
  • ChemSpider ID29215244

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R,4R,4aS,6aR,12aR,12bR)-3-Brom-4,12a,12b-trimethyl-4-(4-methyl-3-penten-1-yl)-2,3,4,4a,5,6,6a,7,12a,12b-decahydro-1H-benzo[c]xanthen-9-carbonsäure [German] [ACD/IUPAC Name]
(3R,4R,4aS,6aR,12aR,12bR)-3-Bromo-4,12a,12b-trimethyl-4-(4-methyl-3-penten-1-yl)-2,3,4,4a,5,6,6a,7,12a,12b-decahydro-1H-benzo[c]xanthene-9-carboxylic acid [ACD/IUPAC Name]
1H-Benzo[c]xanthene-9-carboxylic acid, 3-bromo-2,3,4,4a,5,6,6a,7,12a,12b-decahydro-4,12a,12b-trimethyl-4-(4-methyl-3-penten-1-yl)-, (3R,4R,4aS,6aR,12aR,12bR)- [ACD/Index Name]
Acide (3R,4R,4aS,6aR,12aR,12bR)-3-bromo-4,12a,12b-triméthyl-4-(4-méthyl-3-pentén-1-yl)-2,3,4,4a,5,6,6a,7,12a,12b-décahydro-1H-benzo[c]xanthène-9-carboxylique [French] [ACD/IUPAC Name]
bromophycoic acid E

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

Density: 1.2±0.1 g/cm3
Boiling Point: 559.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 292.1±30.1 °C
Index of Refraction: 1.555
Molar Refractivity: 129.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.81
ACD/LogD (pH 5.5): 8.40
ACD/BCF (pH 5.5): 808053.63
ACD/KOC (pH 5.5): 304016.94
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 17029.81
ACD/KOC (pH 7.4): 6407.18
Polar Surface Area: 47 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 403.1±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement