[6-[6-(6-azanylhexanoyloxymethyl)-3-(14-dodecanoyloxytetradecanoylamino)-5-phosphonooxy-4-(14-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]oxy-4,5-bis(oxidanyl)-1-oxidanylidene-2-(3-oxidanyltetradecanoylamino)hexan-3-yl] 3-oxidanyltetradecanoate

Systemtic Name: [6-[6-(6-azanylhexanoyloxymethyl)-3-(14-dodecanoyloxytetradecanoylamino)-5-phosphonooxy-4-(14-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]oxy-4,5-bis(oxidanyl)-1-oxidanylidene-2-(3-oxidanyltetradecanoylamino)hexan-3-yl] 3-oxidanyltetradecanoate Openeye Name: [4-[6-(6-aminohexanoyloxymethyl)-3-(14-dodecanoyloxytetradecanoylamino)-5-phosphonooxy-4-(14-tetradecanoyloxytetradecanoyloxy)tetrahydropyran-2-yl]oxy-2,3-dihydroxy-1-[1-(3-hydroxytetradecanoylamino)-2-oxo-ethyl]butyl] 3-hydroxytetradecanoate CAS Name: 3-hydroxytetradecanoic acid [6-[[6-[(6-amino-1-oxohexoxy)methyl]-3-[[1-oxo-14-(1-oxododecoxy)tetradecyl]amino]-4-[1-oxo-14-(1-oxotetradecoxy)tetradecoxy]-5-phosphonooxy-2-oxanyl]oxy]-4,5-dihydroxy-2-[(3-hydroxy-1-oxotetradecyl)amino]-1-oxohexan-3-yl] ester IUPAC Name: [6-[6-(6-aminohexanoyloxymethyl)-3-(14-dodecanoyloxytetradecanoylamino)-5-phosphonooxy-4-(14-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]oxy-4,5-dihydroxy-2-(3-hydroxytetradecanoylamino)-1-oxohexan-3-yl] 3-hydroxytetradecanoate Traditional Name: 3-hydroxymyristic acid [4-[6-(6-aminohexanoyloxymethyl)-3-(14-lauroyloxytetradecanoylamino)-5-phosphonooxy-4-(14-tetradecanoyloxytetradecanoyloxy)tetrahydropyran-2-yl]oxy-2,3-dihydroxy-1-[1-(3-hydroxytetradecanoylamino)-2-keto-ethyl]butyl] ester Formula: C100H188N3O23P MolecularWeight: 1831.542781

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(=O)OC1C(C(OC(C1OP(=O)(O)O)COC(=O)CCCCCN)OCC(C(C(C(C=O)NC(=O)CC(CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCCC)O)O)O)NC(=O)CCCCCCCCCCCCCOC(=O)CCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(=O)OC1C(C(OC(C1OP(=O)(O)O)COC(=O)CCCCCN)OCC(C(C(C(C=O)NC(=O)CC(CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCCC)O)O)O)NC(=O)CCCCCCCCCCCCCOC(=O)CCCCCCCCCCC

InChI

InChI=1S/C100H188N3O23P/c1-5-9-13-17-21-25-28-37-45-53-62-72-91(111)120-77-67-56-48-40-32-27-30-38-46-54-63-74-93(113)124-99-95(103-88(108)70-60-51-43-36-29-26-31-39-47-55-66-76-119-90(110)71-61-52-44-35-24-20-16-12-8-4)100(123-87(98(99)126-127(116,117)118)82-121-92(112)73-64-57-65-75-101)122-81-86(107)96(115)97(125-94(114)79-84(106)69-59-50-42-34-23-19-15-11-7-3)85(80-104)102-89(109)78-83(105)68-58-49-41-33-22-18-14-10-6-2/h80,83-87,95-100,105-107,115H,5-79,81-82,101H2,1-4H3,(H,102,109)(H,103,108)(H2,116,117,118)