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Search term: 78442424 (Found by CSID)
ChemSpider 2D Image | (2E,6R)-6-[(2S,5S)-5-(Hydroxymethyl)-2-isopropyl-1-methyl-3-oxo-2,3,4,5,6,8-hexahydro-1H-[1,4]diazonino[7,6,5-cd]indol-9-yl]-2,6-dimethyl-2,7-octadienoic acid | C27H37N3O4

(2E,6R)-6-[(2S,5S)-5-(Hydroxymethyl)-2-isopropyl-1-methyl-3-oxo-2,3,4,5,6,8-hexahydro-1H-[1,4]diazonino[7,6,5-cd]indol-9-yl]-2,6-dimethyl-2,7-octadienoic acid

  • Molecular FormulaC27H37N3O4
  • Average mass467.600 Da
  • Monoisotopic mass467.278412 Da
  • ChemSpider ID78442424

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2E,6R)-6-[(2S,5S)-5-(Hydroxymethyl)-2-isopropyl-1-methyl-3-oxo-2,3,4,5,6,8-hexahydro-1H-[1,4]diazonino[7,6,5-cd]indol-9-yl]-2,6-dimethyl-2,7-octadienoic acid [ACD/IUPAC Name]
(2E,6R)-6-[(2S,5S)-5-(Hydroxymethyl)-2-isopropyl-1-methyl-3-oxo-2,3,4,5,6,8-hexahydro-1H-[1,4]diazonino[7,6,5-cd]indol-9-yl]-2,6-dimethyl-2,7-octadiensäure [German] [ACD/IUPAC Name]
2,7-Octadienoic acid, 6-[(2S,5S)-2,3,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-3-oxo-1H-1,4-diazonino[7,6,5-cd]indol-9-yl]-2,6-dimethyl-, (2E,6R)- [ACD/Index Name]
Acide (2E,6R)-6-[(2S,5S)-5-(hydroxyméthyl)-2-isopropyl-1-méthyl-3-oxo-2,3,4,5,6,8-hexahydro-1H-[1,4]diazonino[7,6,5-cd]indol-9-yl]-2,6-diméthyl-2,7-octadiénoïque [French] [ACD/IUPAC Name]
26-carboxylyngbyatoxin A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 756.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.7±3.0 kJ/mol
Flash Point: 411.3±32.9 °C
Index of Refraction: 1.575
Molar Refractivity: 134.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 130.51
ACD/KOC (pH 5.5): 762.91
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 2.26
ACD/KOC (pH 7.4): 13.22
Polar Surface Area: 106 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 407.3±3.0 cm3

Click to predict properties on the Chemicalize site


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