Eritoran
[(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate
Molecular Identity
Eritoran
[(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate
PubChem CID: 6912404
Eritoran is a lipid A derivative used for the treatment of severe sepsis. It is a conjugate acid of an eritoran(4-).
2D Structure
Properties
C66H126N2O19P2
Molecular Formula
1313.70
Molecular Weight
g/mol
1312.8430
Exact Mass
Da
15.4
XLogP
Above Lipinski threshold
294
TPSA
May have limited oral absorption
7
H-Bond Donors
19
H-Bond Acceptors
1900
Complexity
SMILES
Canonical SMILES
SMILES: CCCCCCCCCCCC(=O)CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)COC)OP(=O)(O)O)OCCC(CCCCCCC)OC)NC(=O)CCCCCCCCCC=CCCCCCC)O)OCCCCCCCCCCIsomeric SMILES
SMILES: CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OP(=O)(O)O)OCC[C@@H](CCCCCCC)OC)NC(=O)CCCCCCCCC/C=C\CCCCCC)O)OCCCCCCCCCCSynonyms(20)
ERITORAN185955-34-4551541VI0YCHEBI:68609DTXSID608732173-O-decyl-2-deoxy-6-O-(2-deoxy-3-O-(3-methoxydecyl)-6-O-methyl-2-((1-oxo-11-octadecenyl)amino)-4-O-phosphonoglucopyranosyl)-2-((1,3-dioxotetradecyl)amino)-1-(dihydroxy phosphate)glucopyranose3-O-decyl-2-deoxy-6-O-{2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[(11E)-octadec-11-enoylamino]-4-O-phosphonato-beta-D-glucopyranosyl}-2-[(3-oxotetradecanoyl)amino]-1-O-phosphono-alpha-D-glucopyranoseeritoranum((2R,3S,4R,5R,6R)-6-(((2R,3S,4R,5R,6R)-4-decoxy-3-hydroxy-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl)methoxy)-4-((3R)-3-methoxydecoxy)-2-(methoxymethyl)-5-(((Z)-octadec-11-enoyl)amino)oxan-3-yl) dihydrogen phosphate[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-4-decoxy-3-hydroxy-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] dihydrogen phosphate3-O-decyl-2-deoxy-6-O-(2-deoxy-3-O-((3R)-3-methoxydecyl)-6-O-methyl-2-((11E)-octadec-11-enoylamino)-4-O-phosphonato-beta-D-glucopyranosyl)-2-((3-oxotetradecanoyl)amino)-1-O-phosphono-alpha-D-glucopyranoseRefChem:137651DTXCID20820722Eritoran [INN][(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate
Data from PubChem (NCBI)
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