[(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-oxidanyl-5-(3-oxidanyltetradecanoylamino)-3-phosphonooxy-oxan-4-yl] 3-dodecanoyloxytetradecanoate

Systemtic Name: [(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-oxidanyl-5-(3-oxidanyltetradecanoylamino)-3-phosphonooxy-oxan-4-yl] 3-dodecanoyloxytetradecanoate Openeye Name: [(2R,3R,4S,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxy-tetrahydropyran-4-yl] 3-dodecanoyloxytetradecanoate CAS Name: 3-(1-oxododecoxy)tetradecanoic acid [(2R,3R,4S,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[(3-hydroxy-1-oxotetradecyl)amino]-5-phosphonooxy-4-oxanyl] ester IUPAC Name: [(2R,3R,4S,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-4-yl] 3-dodecanoyloxytetradecanoate Traditional Name: 3-lauroyloxymyristic acid [(2R,3R,4S,5S,6R)-2-hydroxy-3-(3-hydroxytetradecanoylamino)-6-methylol-5-phosphonooxy-tetrahydropyran-4-yl] ester Formula: C46H88NO13P MolecularWeight: 894.163581

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1O)CO)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O

Isomeric SMILES

CCCCCCCCCCCC(CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1O)CO)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O

InChI

InChI=1S/C46H88NO13P/c1-4-7-10-13-16-19-22-25-28-31-37(49)34-40(50)47-43-45(44(60-61(54,55)56)39(36-48)58-46(43)53)59-42(52)35-38(32-29-26-23-20-17-14-11-8-5-2)57-41(51)33-30-27-24-21-18-15-12-9-6-3/h37-39,43-46,48-49,53H,4-36H2,1-3H3,(H,47,50)(H2,54,55,56)/t37?,38?,39-,43-,44-,45+,46-/m1/s1