ChemSpider 2D Image | (2S,3S,6R)-6-Bromo-2-{(3S)-3-hydroxy-3-[(2R,4aS,5aR,10aS,12aR)-5a,9,9,12a-tetramethyl-3,4,4a,5a,6,9,10a,11,12,12a-decahydro-2H-oxepino[3,2-b]pyrano[2,3-f]oxepin-2-yl]butyl}-3,7,7-trimethyl-3-oxepanol | C30H51BrO6

(2S,3S,6R)-6-Bromo-2-{(3S)-3-hydroxy-3-[(2R,4aS,5aR,10aS,12aR)-5a,9,9,12a-tetramethyl-3,4,4a,5a,6,9,10a,11,12,12a-decahydro-2H-oxepino[3,2-b]pyrano[2,3-f]oxepin-2-yl]butyl}-3,7,7-trimethyl-3-oxepanol

  • Molecular FormulaC30H51BrO6
  • Average mass587.626 Da
  • Monoisotopic mass586.286865 Da
  • ChemSpider ID8754627

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2S,3S,6R)-6-Brom-2-{(3S)-3-hydroxy-3-[(2R,4aS,5aR,10aS,12aR)-5a,9,9,12a-tetramethyl-3,4,4a,5a,6,9,10a,11,12,12a-decahydro-2H-oxepino[3,2-b]pyrano[2,3-f]oxepin-2-yl]butyl}-3,7,7-trimethyl-3-oxepanol [German] [ACD/IUPAC Name]
(2S,3S,6R)-6-Bromo-2-{(3S)-3-hydroxy-3-[(2R,4aS,5aR,10aS,12aR)-5a,9,9,12a-tetramethyl-3,4,4a,5a,6,9,10a,11,12,12a-decahydro-2H-oxepino[3,2-b]pyrano[2,3-f]oxepin-2-yl]butyl}-3,7,7-trimethyl-3-oxepanol [ACD/IUPAC Name]
(2S,3S,6R)-6-Bromo-2-{(3S)-3-hydroxy-3-[(2R,4aS,5aR,10aS,12aR)-5a,9,9,12a-tétraméthyl-3,4,4a,5a,6,9,10a,11,12,12a-décahydro-2H-oxépino[3,2-b]pyrano[2,3-f]oxépin-2-yl]butyl}-3,7,7-triméthyl-3-oxépanol [French] [ACD/IUPAC Name]
armatol A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 623.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.8±6.0 kJ/mol
Flash Point: 330.7±31.5 °C
Index of Refraction: 1.505
Molar Refractivity: 149.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6214.23
ACD/KOC (pH 5.5): 18067.49
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6214.22
ACD/KOC (pH 7.4): 18067.49
Polar Surface Area: 77 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 503.4±3.0 cm3

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