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Search term: 78438332 (Found by CSID)
ChemSpider 2D Image | (5beta,6beta,9beta)-9-Hydroxy-7,20-dioxo-6,20-epoxypimara-8(14),15-dien-6-yl 4-bromobenzoate | C27H29BrO6

(5β,6β,9β)-9-Hydroxy-7,20-dioxo-6,20-epoxypimara-8(14),15-dien-6-yl 4-bromobenzoate

  • Molecular FormulaC27H29BrO6
  • Average mass529.420 Da
  • Monoisotopic mass528.114746 Da
  • ChemSpider ID78438332

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5β,6β,9β)-9-Hydroxy-7,20-dioxo-6,20-epoxypimara-8(14),15-dien-6-yl 4-bromobenzoate [ACD/IUPAC Name]
(5β,6β,9β)-9-Hydroxy-7,20-dioxo-6,20-epoxypimara-8(14),15-dien-6-yl-4-brombenzoat [German] [ACD/IUPAC Name]
4-Bromobenzoate de (5β,6β,9β)-9-hydroxy-7,20-dioxo-6,20-époxypimara-8(14),15-dién-6-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-, (4aR,4bR,7R,10S,10aS)-7-ethenyl-1,3,4,4b,5,7,9,10a-octahydro-4b-hydroxy-1,1,7-trimethyl-9,12-dioxo-2H-10,4a-(epoxymethano)phenanthren-10(6H)-yl ester [ACD/Index Name]
6-O-p-bromobenzoyl sphaeropsidin A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 671.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 359.8±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 128.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 10063.17
ACD/KOC (pH 5.5): 25512.14
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 10062.68
ACD/KOC (pH 7.4): 25510.91
Polar Surface Area: 90 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 361.2±5.0 cm3

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