ChemSpider 2D Image | (2S)-2-{[(3R)-3-(Hexanoyloxy)tetradecanoyl]amino}-3-{[(2R,3R,4R,5S,6R)-3-{[(3R)-3-(hexanoyloxy)tetradecanoyl]amino}-4-{[(3R)-3-(hexanoyloxy)tetradecanoyl]oxy}-6-(hydroxymethyl)-5-(phosphonooxy)tetrahy dro-2H-pyran-2-yl]oxy}propanoic acid (non-preferred name) | C69H127N2O19P

(2S)-2-{[(3R)-3-(Hexanoyloxy)tetradecanoyl]amino}-3-{[(2R,3R,4R,5S,6R)-3-{[(3R)-3-(hexanoyloxy)tetradecanoyl]amino}-4-{[(3R)-3-(hexanoyloxy)tetradecanoyl]oxy}-6-(hydroxymethyl)-5-(phosphonooxy)tetrahy dro-2H-pyran-2-yl]oxy}propanoic acid (non-preferred name)

  • Molecular FormulaC69H127N2O19P
  • Average mass1319.722 Da
  • Monoisotopic mass1318.877075 Da
  • ChemSpider ID24712093

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S)-2-{[(3R)-3-(Hexanoyloxy)tetradecanoyl]amino}-3-{[(2R,3R,4R,5S,6R)-3-{[(3R)-3-(hexanoyloxy)tetradecanoyl]amino}-4-{[(3R)-3-(hexanoyloxy)tetradecanoyl]oxy}-6-(hydroxymethyl)-5-(phosphonooxy)tetrahy dro-2H-pyran-2-yl]oxy}propanoic acid (non-preferred name) [ACD/IUPAC Name]
(2S)-2-{[(3R)-3-(Hexanoyloxy)tetradecanoyl]amino}-3-{[(2R,3R,4R,5S,6R)-3-{[(3R)-3-(hexanoyloxy)tetradecanoyl]amino}-4-{[(3R)-3-(hexanoyloxy)tetradecanoyl]oxy}-6-(hydroxymethyl)-5-(phosphonooxy)tetrahy dro-2H-pyran-2-yl]oxy}propansäure [German] [ACD/IUPAC Name]
245515-64-4 [RN]
Acide (2S)-2-{[(3R)-3-(hexanoyloxy)tetradecanoyl]amino}-3-{[(2R,3R,4R,5S,6R)-3-{[(3R)-3-(hexanoyloxy)tetradecanoyl]amino}-4-{[(3R)-3-(hexanoyloxy)tetradecanoyl]oxy}-6-(hydroxyméthyl)-5-(phosphonooxy)t étrahydro-2H-pyran-2-yl]oxy}propanoïque [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (2S)-2-carboxy-2-[[(3R)-1-oxo-3-[(1-oxohexyl)oxy]tetradecyl]amino]ethyl 2-deoxy-3-O-[(3R)-1-oxo-3-[(1-oxohexyl)oxy]tetradecyl]-2-[[(3R)-1-oxo-3-[(1-oxohexyl)oxy]tetradecyl]amin o]-, 4-(dihydrogen phosphate) [ACD/Index Name]
(2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(2R,3R,4R,5S,6R)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
854916-69-1 [RN]
CRX-526
Hexanoic acid, (1R)-1-(2-(((1S)-1-carboxy-2-((2-deoxy-3-O-((3R)-1-oxo-3-((1-oxohexyl)oxy)tetradecyl)-2-(((3R)-1-oxo-3-((1-oxohexyl)oxy)tetradecyl)amino)-4-O-phosphono-β-D-glucopyranosyl)oxy)ethyl)amino)-2-oxoethyl)dodecyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL505526/

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

8NLO017HHA [DBID]
UNII:8NLO017HHA [DBID]
UNII-8NLO017HHA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.512
Molar Refractivity: 352.5±0.4 cm3
#H bond acceptors: 21
#H bond donors: 6
#Freely Rotating Bonds: 65
#Rule of 5 Violations: 4
ACD/LogP: 21.46
ACD/LogD (pH 5.5): 15.59
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 14.84
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 8529095.00
Polar Surface Area: 316 Å2
Polarizability: 139.7±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 1175.2±5.0 cm3

Click to predict properties on the Chemicalize site


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