2-[[(2S,3S,4R,5S)-4-(2-dodecyltetradecanoyloxy)-5-[[(3R)-3-oxidanyltetradecanoyl]amino]-3-phosphonooxy-oxan-2-yl]carbonylamino]ethanoic acid

Systemtic Name: 2-[[(2S,3S,4R,5S)-4-(2-dodecyltetradecanoyloxy)-5-[[(3R)-3-oxidanyltetradecanoyl]amino]-3-phosphonooxy-oxan-2-yl]carbonylamino]ethanoic acid Openeye Name: 2-[[(2S,3S,4R,5S)-4-(2-dodecyltetradecanoyloxy)-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxy-tetrahydropyran-2-carbonyl]amino]acetic acid CAS Name: 2-[[[(2S,3S,4R,5S)-4-(2-dodecyl-1-oxotetradecoxy)-5-[[(3R)-3-hydroxy-1-oxotetradecyl]amino]-3-phosphonooxy-2-oxanyl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[[(2S,3S,4R,5S)-4-(2-dodecyltetradecanoyloxy)-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxane-2-carbonyl]amino]acetic acid Traditional Name: 2-[[(2S,3S,4R,5S)-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-(2-lauryltetradecanoyloxy)-3-phosphonooxy-tetrahydropyran-2-carbonyl]amino]acetic acid Formula: C48H91N2O12P MolecularWeight: 919.216101

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)OC1C(COC(C1OP(=O)(O)O)C(=O)NCC(=O)O)NC(=O)CC(CCCCCCCCCCC)O

Isomeric SMILES

CCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)O[C@@H]1[C@H](CO[C@@H]([C@H]1OP(=O)(O)O)C(=O)NCC(=O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O

InChI

InChI=1S/C48H91N2O12P/c1-4-7-10-13-16-19-22-24-27-30-33-39(34-31-28-25-23-20-17-14-11-8-5-2)48(56)61-44-41(38-60-46(45(44)62-63(57,58)59)47(55)49-37-43(53)54)50-42(52)36-40(51)35-32-29-26-21-18-15-12-9-6-3/h39-41,44-46,51H,4-38H2,1-3H3,(H,49,55)(H,50,52)(H,53,54)(H2,57,58,59)/t40-,41+,44-,45+,46+/m1/s1