Found 1 result

Search term: 78437400 (Found by CSID)
ChemSpider 2D Image | (3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-16-{(2S,3S,5S,6R,8S,9R,10R)-5,10-Dihydroxy-8-[(2R,3S,4S,6E)-3-hydroxy-4,6-dimethyl-6-octen-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-15-hydroxy-3-methoxy-14-m ethyl-4,6,8,10,12-heptadecapentaenoic acid | C40H64O9

(3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-16-{(2S,3S,5S,6R,8S,9R,10R)-5,10-Dihydroxy-8-[(2R,3S,4S,6E)-3-hydroxy-4,6-dimethyl-6-octen-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-15-hydroxy-3-methoxy-14-m ethyl-4,6,8,10,12-heptadecapentaenoic acid

  • Molecular FormulaC40H64O9
  • Average mass688.931 Da
  • Monoisotopic mass688.455017 Da
  • ChemSpider ID78437400

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-16-{(2S,3S,5S,6R,8S,9R,10R)-5,10-Dihydroxy-8-[(2R,3S,4S,6E)-3-hydroxy-4,6-dimethyl-6-octen-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-15-hydroxy-3-methoxy-14-m ethyl-4,6,8,10,12-heptadecapentaenoic acid [ACD/IUPAC Name]
(3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-16-{(2S,3S,5S,6R,8S,9R,10R)-5,10-Dihydroxy-8-[(2R,3S,4S,6E)-3-hydroxy-4,6-dimethyl-6-octen-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-15-hydroxy-3-methoxy-14-m ethyl-4,6,8,10,12-heptadecapentaensäure [German] [ACD/IUPAC Name]
Acide (3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-16-{(2S,3S,5S,6R,8S,9R,10R)-5,10-dihydroxy-8-[(2R,3S,4S,6E)-3-hydroxy-4,6-diméthyl-6-octén-2-yl]-3,9-diméthyl-1,7-dioxaspiro[5.5]undéc-2-yl}-15-hydroxy-3-méthox y-14-méthyl-4,6,8,10,12-heptadécapentaénoïque [French] [ACD/IUPAC Name]
Spirangien N

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

Density: 1.1±0.1 g/cm3
Boiling Point: 827.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.8±6.0 kJ/mol
Flash Point: 242.8±27.8 °C
Index of Refraction: 1.551
Molar Refractivity: 195.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 427.40
ACD/KOC (pH 5.5): 999.19
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 7.90
ACD/KOC (pH 7.4): 18.48
Polar Surface Area: 146 Å2
Polarizability: 77.4±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 611.3±5.0 cm3

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