ChemSpider 2D Image | bromophycolide O | C27H37Br3O4

bromophycolide O

  • Molecular FormulaC27H37Br3O4
  • Average mass665.292 Da
  • Monoisotopic mass662.024170 Da
  • ChemSpider ID27024135

  • 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-15-(2-brom-2-propanyl)-12,21-dihydroxy-4,8,12-trimethyl-16-oxatricyclo[16.3.1.03,8]docosa-1(22),4,18,20-tetraen-17-on [German] [ACD/IUPAC Name]
(3R,7S,8S,11R,12S,15S)-7,11-Dibromo-15-(2-bromo-2-propanyl)-12,21-dihydroxy-4,8,12-trimethyl-16-oxatricyclo[16.3.1.03,8]docosa-1(22),4,18,20-tetraen-17-one [ACD/IUPAC Name]
(3R,7S,8S,11R,12S,15S)-7,11-Dibromo-15-(2-bromo-2-propanyl)-12,21-dihydroxy-4,8,12-triméthyl-16-oxatricyclo[16.3.1.03,8]docosa-1(22),4,18,20-tétraén-17-one [French] [ACD/IUPAC Name]
7H-6,2-Metheno-8-benzoxacycloheptadecin-7-one, 13,16-dibromo-9-(1-bromo-1-methylethyl)-1,9,10,11,12,13,14,15,15a,16,17,19a-dodecahydro-3,12-dihydroxy-12,15a,19-trimethyl-, (9S,12S,13R,15aS,16S,19aR)- [ACD/Index Name]
bromophycolide O

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

Density: 1.5±0.1 g/cm3
Boiling Point: 692.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 372.3±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 147.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 7.67
ACD/LogD (pH 5.5): 7.65
ACD/BCF (pH 5.5): 381818.28
ACD/KOC (pH 5.5): 344292.59
ACD/LogD (pH 7.4): 7.61
ACD/BCF (pH 7.4): 351006.19
ACD/KOC (pH 7.4): 316508.78
Polar Surface Area: 67 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 449.2±3.0 cm3

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