Found 1 result

Search term: XGJQNJZEKDVFDV (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (3beta,16beta)-3-{[6-Deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}-20-oxopregn-5-en-16-yl (4S)-5-(beta-D-glucopyra nosyloxy)-4-methylpentanoate | C57H92O28

(3β,16β)-3-{[6-Deoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)-6-deoxy-α-L-mannopyranosyl-(1->3)]-β-D-glucopyranosyl]oxy}-20-oxopregn-5-en-16-yl (4S)-5-(β-D-glucopyra nosyloxy)-4-methylpentanoate

  • Molecular FormulaC57H92O28
  • Average mass1225.324 Da
  • Monoisotopic mass1224.577515 Da
  • ChemSpider ID9312115

  • defined stereocentres - 34 of 34 defined stereocentres

More details:

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

(3β,16β)-3-{[6-Deoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->;4)-6-deoxy-α-L-mannopyranosyl-(1->3)]-β-D-glucopyranosyl]oxy}-20-oxopregn-5-en-16-yl (4S)-5-(β-D-glucopyra ; nosyloxy)-4-methylpentanoate [ACD/IUPAC Name]
(3β,16β)-3-{[6-Desoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)-6-desoxy-α-L-mannopyranosyl-(1->3)]-β-D-glucopyranosyl]oxy}-20-oxopregn-5-en-16-yl-(4S)-5-(β-D-glucopy ; ranosyloxy)-4-methylpentanoat [German] [ACD/IUPAC Name]
(4S)-5-(β-D-Glucopyranosyloxy)-4-méthylpentanoate de (3β,16β)-3-{[6-désoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)-6-désoxy-α-L-mannopyranosyl-(1->3)]-β-D-glucopyra ; nosyl]oxy}-20-oxoprégn-5-én-16-yle [French] [ACD/IUPAC Name]
Pentanoic acid, 5-(β-D-glucopyranosyloxy)-4-methyl-, (3β,16β)-3-[[O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-[O-β-D-glucopyranosyl-(1->4)-6-deoxy-α-L-mannopyranosyl-(1->3)]-β-D-gluco ; pyranosyl]oxy]-20-oxopregn-5-en-16-yl ester, (4S)- [ACD/Index Name]
(3β,16β)-3-{[6-deoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->;4)-6-deoxy-α-L-mannopyranosyl-(1->3)]-β-D-glucopyranosyl]oxy}-20-oxopregn-5-en-16-yl (4S)-5-(β-D-glucopyranosyloxy)-4-methylpentanoate
16β-[[(4S)-5-(β-D-glucopyranosyloxy)-4-methyl-1-oxopentyl]oxy]-3β-[(O-α-L-rhamnopyranosyl-(1->2)-O-[O-β-D-glucopyranosyl-(1->4)-α-L-rhamnopyranosyl-(1->3)]-β-D-glucopyranosyl)oxy]pregn-5-en-20-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL500378/
pentanoic acid, 5-(β-D-glucopyranosyloxy)-4-methyl-, (3β,16β)-3-[[O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-[O-β-D-glucopyranosyl-(1->4)-6-deoxy-α-L-mannopyranosyl-(1->3)]-β-D-glucopyranosyl]oxy]-20-oxopregn-5-en-16-yl ester, (4S)-

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: 1.632
Molar Refractivity: 289.0±0.4 cm3
#H bond acceptors: 28
#H bond donors: 15
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 0.92
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.10
ACD/LogD (pH 7.4): -0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.10
Polar Surface Area: 439 Å2
Polarizability: 114.6±0.5 10-24cm3
Surface Tension: 83.4±5.0 dyne/cm
Molar Volume: 810.4±5.0 cm3

Click to predict properties on the Chemicalize site


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