ChemSpider 2D Image | 3-O-[(2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-Dihydroxy-13-(beta-D-mannopyranosyloxy)-2,4,6,8,10,12,14,16,18-nonamethyl-2,6,10,14-icosatetraenoyl]-D-mannitol | C41H72O15

3-O-[(2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-Dihydroxy-13-(β-D-mannopyranosyloxy)-2,4,6,8,10,12,14,16,18-nonamethyl-2,6,10,14-icosatetraenoyl]-D-mannitol

  • Molecular FormulaC41H72O15
  • Average mass805.001 Da
  • Monoisotopic mass804.487122 Da
  • ChemSpider ID8732708

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 17 of 17 defined stereocentres

More details:

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

3-O-[(2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-Dihydroxy-13-(β-D-mannopyranosyloxy)-2,4,6,8,10,12,14,16,18-nonamethyl-2,6,10,14-icosatetraenoyl]-D-mannitol [ACD/IUPAC Name]
3-O-[(2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-Dihydroxy-13-(β-D-mannopyranosyloxy)-2,4,6,8,10,12,14,16,18-nonamethyl-2,6,10,14-icosatetraenoyl]-D-mannitol [German] [ACD/IUPAC Name]
3-O-[(2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-Dihydroxy-13-(β-D-mannopyranosyloxy)-2,4,6,8,10,12,14,16,18-nonaméthyl-2,6,10,14-icosatetraenoyl]-D-mannitol [French] [ACD/IUPAC Name]
D-Mannitol, 3-O-[(2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-13-(β-D-mannopyranosyloxy)-2,4,6,8,10,12,14,16,18-nonamethyl-1-oxo-2,6,10,14-eicosatetraen-1-yl]- [ACD/Index Name]
TMC-171A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 954.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 157.6±6.0 kJ/mol
Flash Point: 275.9±27.8 °C
Index of Refraction: 1.567
Molar Refractivity: 210.4±0.4 cm3
#H bond acceptors: 15
#H bond donors: 11
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.12
ACD/KOC (pH 5.5): 329.33
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.12
ACD/KOC (pH 7.4): 329.33
Polar Surface Area: 267 Å2
Polarizability: 83.4±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 643.8±5.0 cm3

Click to predict properties on the Chemicalize site


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