ChemSpider 2D Image | (2S,3R,4R,5S,6R)-2-{[(2R,3S,5R,6R)-6-({(3S,4S,5R,6S)-4,5-Dihydroxy-6-[(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)-3, 5-dihydroxytetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol | C43H70O16

(2S,3R,4R,5S,6R)-2-{[(2R,3S,5R,6R)-6-({(3S,4S,5R,6S)-4,5-Dihydroxy-6-[(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)-3, 5-dihydroxytetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

  • Molecular FormulaC43H70O16
  • Average mass843.006 Da
  • Monoisotopic mass842.466370 Da
  • ChemSpider ID4478725

  • defined stereocentres - 13 of 25 defined stereocentres

More details:

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

(2S,3R,4R,5S,6R)-2-{[(2R,3S,5R,6R)-6-({(3S,4S,5R,6S)-4,5-Dihydroxy-6-[(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)-3, 5-dihydroxytetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol [ACD/IUPAC Name]
Asparanin C

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.614
Molar Refractivity: 208.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 14.01
ACD/KOC (pH 5.5): 230.30
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 14.01
ACD/KOC (pH 7.4): 230.30
Polar Surface Area: 236 Å2
Polarizability: 82.7±0.5 10-24cm3
Surface Tension: 70.0±5.0 dyne/cm
Molar Volume: 598.2±5.0 cm3

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