2-[(2S,3R,4S,5R,6R)-3,4-didodecoxy-6-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-4-[(3R)-3-oxidanyldecoxy]-5-phosphonooxy-oxan-2-yl]oxymethyl]-5-oxidanyl-oxan-2-yl]oxyethyl dihydrogen phosphate

Systemtic Name: 2-[(2S,3R,4S,5R,6R)-3,4-didodecoxy-6-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-4-[(3R)-3-oxidanyldecoxy]-5-phosphonooxy-oxan-2-yl]oxymethyl]-5-oxidanyl-oxan-2-yl]oxyethyl dihydrogen phosphate Openeye Name: 2-[(2S,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecoxy]-6-(hydroxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-5-phosphonooxy-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxyethyl dihydrogen phosphate CAS Name: 2-[[(2S,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecoxy]-6-(hydroxymethyl)-3-[[(E)-1-oxooctadec-9-enyl]amino]-5-phosphonooxy-2-oxanyl]oxymethyl]-2-oxanyl]oxy]ethyl dihydrogen phosphate IUPAC Name: 2-[(2S,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecoxy]-6-(hydroxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl dihydrogen phosphate Traditional Name: [(2R,3S,4R,5R,6R)-4-[(3R)-3-hydroxydecoxy]-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dilauryloxy-6-(2-phosphonooxyethoxy)tetrahydropyran-2-yl]methoxy]-2-methylol-5-[[(E)-octadec-9-enoyl]amino]tetrahydropyran-3-yl] dihydrogen phosphate Formula: C66H129NO19P2 MolecularWeight: 1302.673282

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC1C(C(OC(C1OCCCCCCCCCCCC)OCCOP(=O)(O)O)COC2C(C(C(C(O2)CO)OP(=O)(O)O)OCCC(CCCCCCC)O)NC(=O)CCCCCCCC=CCCCCCCCC)O

Isomeric SMILES

CCCCCCCCCCCCO[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OCCCCCCCCCCCC)OCCOP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)OCC[C@@H](CCCCCCC)O)NC(=O)CCCCCCC/C=C/CCCCCCCC)O

InChI

InChI=1S/C66H129NO19P2/c1-5-9-13-17-20-23-26-27-28-29-30-31-34-38-42-46-58(70)67-59-62(80-50-47-55(69)45-41-37-16-12-8-4)61(86-88(75,76)77)56(53-68)84-65(59)82-54-57-60(71)63(78-48-43-39-35-32-24-21-18-14-10-6-2)64(66(85-57)81-51-52-83-87(72,73)74)79-49-44-40-36-33-25-22-19-15-11-7-3/h27-28,55-57,59-66,68-69,71H,5-26,29-54H2,1-4H3,(H,67,70)(H2,72,73,74)(H2,75,76,77)/b28-27+/t55-,56-,57-,59-,60-,61-,62-,63+,64-,65-,66+/m1/s1