ChemSpider 2D Image | (2S,3R,4R,5S,6R)-2-{[(2S,3S,4S,5R,6R)-6-{[(3S,4S,5R,6S)-6-({(2R,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(4a,5',6a,7-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-pyran]
-2-yl)oxy]tetrahydro-2H-pyran-3-yl}oxy)-4,5-dihydroxytetrahydro-2H-pyran-3-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol | C49H80O22

(2S,3R,4R,5S,6R)-2-{[(2S,3S,4S,5R,6R)-6-{[(3S,4S,5R,6S)-6-({(2R,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(4a,5',6a,7-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-pyran] -2-yl)oxy]tetrahydro-2H-pyran-3-yl}oxy)-4,5-dihydroxytetrahydro-2H-pyran-3-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

  • Molecular FormulaC49H80O22
  • Average mass1021.146 Da
  • Monoisotopic mass1020.514099 Da
  • ChemSpider ID10142630
  • defined stereocentres - 19 of 31 defined stereocentres


More details:






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

(2S,3R,4R,5S,6R)-2-{[(2S,3S,4S,5R,6R)-6-{[(3S,4S,5R,6S)-6-({(2R,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(4a,5',6a,7-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-pyran] -2-yl)oxy]tetrahydro-2H-pyran-3-yl}oxy)-4,5-dihydroxytetrahydro-2H-pyran-3-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol [ACD/IUPAC Name]
Asparanin D

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 243.8±0.4 cm3
#H bond acceptors: 22
#H bond donors: 12
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.82
ACD/KOC (pH 5.5): 137.45
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.82
ACD/KOC (pH 7.4): 137.44
Polar Surface Area: 335 Å2
Polarizability: 96.6±0.5 10-24cm3
Surface Tension: 81.2±5.0 dyne/cm
Molar Volume: 678.8±5.0 cm3

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