(3R,4R,5S,6R)-3-[2,2-bis(fluoranyl)tetradecanoylamino]-4-(3-dodecoxytetradecoxy)-6-(methoxymethyl)-5-phosphonooxy-oxane-2-carboxylic acid

Systemtic Name: (3R,4R,5S,6R)-3-[2,2-bis(fluoranyl)tetradecanoylamino]-4-(3-dodecoxytetradecoxy)-6-(methoxymethyl)-5-phosphonooxy-oxane-2-carboxylic acid Openeye Name: (3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-4-(3-dodecoxytetradecoxy)-6-(methoxymethyl)-5-phosphonooxy-tetrahydropyran-2-carboxylic acid CAS Name: (3R,4R,5S,6R)-3-[(2,2-difluoro-1-oxotetradecyl)amino]-4-(3-dodecoxytetradecoxy)-6-(methoxymethyl)-5-phosphonooxy-2-oxanecarboxylic acid IUPAC Name: (3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-4-(3-dodecoxytetradecoxy)-6-(methoxymethyl)-5-phosphonooxyoxane-2-carboxylic acid Traditional Name: (3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-4-(3-lauryloxytetradecoxy)-6-(methoxymethyl)-5-phosphonooxy-tetrahydropyran-2-carboxylic acid Formula: C48H92F2NO11P MolecularWeight: 928.214747

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC(C(=O)NC1C(C(C(OC1C(=O)O)COC)OP(=O)(O)O)OCCC(CCCCCCCCCCC)OCCCCCCCCCCCC)(F)F

Isomeric SMILES

CCCCCCCCCCCCC(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1C(=O)O)COC)OP(=O)(O)O)OCCC(CCCCCCCCCCC)OCCCCCCCCCCCC)(F)F

InChI

InChI=1S/C48H92F2NO11P/c1-5-8-11-14-17-20-23-26-29-32-36-48(49,50)47(54)51-42-44(43(62-63(55,56)57)41(39-58-4)61-45(42)46(52)53)60-38-35-40(34-31-28-25-22-19-16-13-10-7-3)59-37-33-30-27-24-21-18-15-12-9-6-2/h40-45H,5-39H2,1-4H3,(H,51,54)(H,52,53)(H2,55,56,57)/t40?,41-,42-,43-,44-,45?/m1/s1