ChemSpider 2D Image | (2S,4Z,7E)-2-Hydroxy-8-{(4R,5S)-5-[(1R)-5-{4-[(2E,4R,5R,6E)-4-hydroxy-8-methoxy-5-methyl-8-oxo-2,6-octadien-2-yl]-1,3-oxazol-2-yl}-1-methoxy-3-methylpentyl]-2,2-dimethyl-1,3-dioxolan-4-yl}-2,7-dimethy l-4,7-octadienoic acid | C35H53NO10

(2S,4Z,7E)-2-Hydroxy-8-{(4R,5S)-5-[(1R)-5-{4-[(2E,4R,5R,6E)-4-hydroxy-8-methoxy-5-methyl-8-oxo-2,6-octadien-2-yl]-1,3-oxazol-2-yl}-1-methoxy-3-methylpentyl]-2,2-dimethyl-1,3-dioxolan-4-yl}-2,7-dimethy l-4,7-octadienoic acid

  • Molecular FormulaC35H53NO10
  • Average mass647.796 Da
  • Monoisotopic mass647.366943 Da
  • ChemSpider ID17246136

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(2S,4Z,7E)-2-Hydroxy-8-{(4R,5S)-5-[(1R)-5-{4-[(2E,4R,5R,6E)-4-hydroxy-8-methoxy-5-methyl-8-oxo-2,6-octadien-2-yl]-1,3-oxazol-2-yl}-1-methoxy-3-methylpentyl]-2,2-dimethyl-1,3-dioxolan-4-yl}-2,7-dimethy l-4,7-octadienoic acid [ACD/IUPAC Name]
(2S,4Z,7E)-2-Hydroxy-8-{(4R,5S)-5-[(1R)-5-{4-[(2E,4R,5R,6E)-4-hydroxy-8-methoxy-5-methyl-8-oxo-2,6-octadien-2-yl]-1,3-oxazol-2-yl}-1-methoxy-3-methylpentyl]-2,2-dimethyl-1,3-dioxolan-4-yl}-2,7-dimethy l-4,7-octadiensäure [German] [ACD/IUPAC Name]
2,6-Octadienoic acid, 7-[2-[(5R)-5-[(4S,5R)-5-[(1E,4Z,7S)-7-carboxy-7-hydroxy-2-methyl-1,4-octadien-1-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxy-3-methylpentyl]-4-oxazolyl]-5-hydroxy-4-methyl-, 1-m ethyl ester, (2E,4R,5R,6E)- [ACD/Index Name]
Acide (2S,4Z,7E)-2-hydroxy-8-{(4R,5S)-5-[(1R)-5-{4-[(2E,4R,5R,6E)-4-hydroxy-8-méthoxy-5-méthyl-8-oxo-2,6-octadién-2-yl]-1,3-oxazol-2-yl}-1-méthoxy-3-méthylpentyl]-2,2-diméthyl-1,3-dioxolan-4-yl}-2,7-d iméthyl-4,7-octadiénoïque [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 756.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.6±3.0 kJ/mol
Flash Point: 411.1±32.9 °C
Index of Refraction: 1.540
Molar Refractivity: 176.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 18.18
ACD/KOC (pH 5.5): 72.58
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.35
Polar Surface Area: 158 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 563.1±3.0 cm3

Click to predict properties on the Chemicalize site


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