ChemSpider 2D Image | APLIDIC ACID B | C30H37NO3

APLIDIC ACID B

  • Molecular FormulaC30H37NO3
  • Average mass459.620 Da
  • Monoisotopic mass459.277344 Da
  • ChemSpider ID24672145

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5E,7E)-8-[(3aR,4R,5R,7aS)-4-{(1E,3E)-5-Oxo-5-[(2-phenylethyl)amino]-1,3-pentadien-1-yl}-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-5,7-octadienoic acid [ACD/IUPAC Name]
(5E,7E)-8-[(3aR,4R,5R,7aS)-4-{(1E,3E)-5-Oxo-5-[(2-phenylethyl)amino]-1,3-pentadien-1-yl}-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-5,7-octadiensäure [German] [ACD/IUPAC Name]
5,7-Octadienoic acid, 8-[(3aR,4R,5R,7aS)-2,3,3a,4,5,7a-hexahydro-4-[(1E,3E)-5-oxo-5-[(2-phenylethyl)amino]-1,3-pentadien-1-yl]-1H-inden-5-yl]-, (5E,7E)- [ACD/Index Name]
Acide (5E,7E)-8-[(3aR,4R,5R,7aS)-4-{(1E,3E)-5-oxo-5-[(2-phényléthyl)amino]-1,3-pentadién-1-yl}-2,3,3a,4,5,7a-hexahydro-1H-indén-5-yl]-5,7-octadiénoïque [French] [ACD/IUPAC Name]
APLIDIC ACID B
(5E,7E)-8-[(3aR,4R,5R,7aS)-4-[(1E,3E)-5-oxo-5-(2-phenylethylamino)penta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 695.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 374.4±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 142.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 2153.26
ACD/KOC (pH 5.5): 4902.34
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 34.26
ACD/KOC (pH 7.4): 78.01
Polar Surface Area: 66 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 402.8±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement