ChemSpider 2D Image | bromophycolide E | C27H36Br2O4

bromophycolide E

  • Molecular FormulaC27H36Br2O4
  • Average mass584.380 Da
  • Monoisotopic mass582.098022 Da
  • ChemSpider ID9839019
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3R,7S,8S,11R,12S,15S)-7,11-Dibrom-12,21-dihydroxy-15-isopropenyl-8,12-dimethyl-4-methylen-16-oxatricyclo[16.3.1.03,8]docosa-1(22),18,20-trien-17-on [German] [ACD/IUPAC Name]
(3R,7S,8S,11R,12S,15S)-7,11-Dibromo-12,21-dihydroxy-15-isopropenyl-8,12-dimethyl-4-methylene-16-oxatricyclo[16.3.1.03,8]docosa-1(22),18,20-trien-17-one [ACD/IUPAC Name]
(3R,7S,8S,11R,12S,15S)-7,11-Dibromo-12,21-dihydroxy-15-isopropényl-8,12-diméthyl-4-méthylène-16-oxatricyclo[16.3.1.03,8]docosa-1(22),18,20-trién-17-one [French] [ACD/IUPAC Name]
7H-2,6-Metheno-8-benzoxacycloheptadecin-7-one, 13,16-dibromo-1,9,10,11,12,13,14,15,15a,16,17,18,19,19a-tetradecahydro-3,12-dihydroxy-12,15a-dimethyl-19-methylene-9-(1-methylethenyl)-, (9S,12S,13R,15aS ,16S,19aR)- [ACD/Index Name]
bromophycolide E

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 657.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 351.1±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 139.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 7.52
ACD/LogD (pH 5.5): 7.06
ACD/BCF (pH 5.5): 137125.53
ACD/KOC (pH 5.5): 165417.77
ACD/LogD (pH 7.4): 7.02
ACD/BCF (pH 7.4): 125596.09
ACD/KOC (pH 7.4): 151509.53
Polar Surface Area: 67 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 411.6±5.0 cm3

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