ChemSpider 2D Image | (3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-15-Hydroxy-16-{(2S,3S,5R,6R,8R,9R,10R)-5-hydroxy-8-[(2R,3S,4S,6E)-3-hydroxy-4,6-dimethyl-6-nonen-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-3-methox y-14-methyl-4,6,8,10,12-heptadecapentaenoic acid | C42H68O9

(3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-15-Hydroxy-16-{(2S,3S,5R,6R,8R,9R,10R)-5-hydroxy-8-[(2R,3S,4S,6E)-3-hydroxy-4,6-dimethyl-6-nonen-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-3-methox y-14-methyl-4,6,8,10,12-heptadecapentaenoic acid

  • Molecular FormulaC42H68O9
  • Average mass716.984 Da
  • Monoisotopic mass716.486328 Da
  • ChemSpider ID78437713

  • 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)-15-Hydroxy-16-{(2S,3S,5R,6R,8R,9R,10R)-5-hydroxy-8-[(2R,3S,4S,6E)-3-hydroxy-4,6-dimethyl-6-nonen-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-3-methox y-14-methyl-4,6,8,10,12-heptadecapentaenoic acid [ACD/IUPAC Name]
(3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-15-Hydroxy-16-{(2S,3S,5R,6R,8R,9R,10R)-5-hydroxy-8-[(2R,3S,4S,6E)-3-hydroxy-4,6-dimethyl-6-nonen-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-3-methox y-14-methyl-4,6,8,10,12-heptadecapentaensäure [German] [ACD/IUPAC Name]
Acide (3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-15-hydroxy-16-{(2S,3S,5R,6R,8R,9R,10R)-5-hydroxy-8-[(2R,3S,4S,6E)-3-hydroxy-4,6-diméthyl-6-nonén-2-yl]-10-méthoxy-3,9-diméthyl-1,7-dioxaspiro[5.5]undéc-2-yl}-3- méthoxy-14-méthyl-4,6,8,10,12-heptadécapentaénoïque [French] [ACD/IUPAC Name]
Spirangien P

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

Density: 1.1±0.1 g/cm3
Boiling Point: 821.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.9±6.0 kJ/mol
Flash Point: 236.6±27.8 °C
Index of Refraction: 1.540
Molar Refractivity: 204.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 7.12
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 5118.73
ACD/KOC (pH 5.5): 5908.82
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 94.66
ACD/KOC (pH 7.4): 109.27
Polar Surface Area: 135 Å2
Polarizability: 81.1±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 652.0±5.0 cm3

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