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ChemSpider 2D Image | (6S)-6-[(1R)-1-{[(2-Ammonioethoxy)phosphinato]oxy}-2-hydroxyethyl]-3-deoxy-beta-L-erythro-hex-2-ulopyranonosyl-(2->4)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->6 )-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3- hydroxytetradecanoyl]amino}-1-O-phosphonato- | C112H202N3O42P3

(6S)-6-[(1R)-1-{[(2-Ammonioethoxy)phosphinato]oxy}-2-hydroxyethyl]-3-deoxy-β-L-erythro-hex-2-ulopyranonosyl-(2->4)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->6 )-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3- hydroxytetradecanoyl]amino}-1-O-phosphonato-

  • Molecular FormulaC112H202N3O42P3
  • Average mass2355.722 Da
  • Monoisotopic mass2354.300781 Da
  • ChemSpider ID26331809

  • Charge - Charge

    defined stereocentres - 24 of 24 defined stereocentres

More details:

Date of deprecation: 10:11, Aug 26, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

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  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6S)-6-[(1R)-1-{[(2-Ammonioethoxy)phosphinato]oxy}-2-hydroxyethyl]-3-deoxy-β-L-erythro-hex-2-ulopyranonosyl-(2->;4)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->6 ;)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3- 
hydroxytetradecanoyl]amino}-1-O-phosphonato- [ACD/IUPAC Name]
(6S)-6-[(1R)-1-{[(2-Ammonioethoxy)phosphinato]oxy}-2-hydroxyethyl]-3-desoxy-β-L-erythro-hex-2-ulopyranonosyl-(2->4)-(6R)-3-desoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2- >6)-2-desoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-desoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R 
)-3-hydroxytetradecanoyl]amino}-1-O-phosphon [German] [ACD/IUPAC Name]
(6S)-6-[(1R)-1-{[(2-Ammonioéthoxy)phosphinato]oxy}-2-hydroxyéthyl]-3-désoxy-β-L-érythro-hex-2-ulopyranonosyl-(2->4)-(6R)-3-désoxy-6-[(1R)-1,2-dihydroxyéthyl]-β-L-érythro-hex-2-ulopyranonosyl-(2- >6)-2-désoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-désoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R 
)-3-hydroxytetradecanoyl]amino}-1-O-phosphon [French] [ACD/IUPAC Name]
α-D-Glucopyranose, O-7-O-[(2-aminoethoxy)hydroxyphosphinyl]-3-deoxy-α-D-manno-2-octulopyranonosyl-(2->4)-O-3-deoxy-α-D-manno-2-octulopyranonosyl-(2->6)-O-2-deoxy-2-[[(3R)-1-oxo-3-[(1-oxodo decyl)oxy]tetradecyl]amino]-3-O-[(3R)-1-oxo-3-[(1-oxotetradecyl)oxy]tetradecyl]-4-O-phosphono-β-D-glucopyranosyl-(1->;6)-2-deoxy-3-O-[(3R)-3-hydroxy-1-oxotetradecyl]-2-[[(3R)-3-hydroxy-1-oxotetradec yl]amino]-, 1-(dihydrogen phosphate), inner [ACD/Index Name]
7-O-[2-aminoethoxy(hydroxy)phosphoryl]-α-Kdo-(2->4)-α-Kdo-(2->6)-lipid A
phosphoethanolamine-Kdo2-lipid A
phosphoethanolamine-Kdo2-lipid A hexaanion
phosphoethanolamine-Kdo2-lipid A(6-)
  • Miscellaneous

    • Chemical Class:

      Hexaanion of phosphoethanolamine-Kdo2-lipid A having anionic carboxy and phosphate groups and a protonated primary amino group; major species at pH 7.3. ChEBI CHEBI:60085

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 45
#H bond donors: 20
#Freely Rotating Bonds: 103
#Rule of 5 Violations: 4
ACD/LogP: 27.51
ACD/LogD (pH 5.5): 16.70
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 14.95
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 471489.41
Polar Surface Area: 751 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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