4-[2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-bis(oxidanyl)-6-(2-tetradecylhexadecanoyloxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-azanyl-5-oxidanylidene-pentanoic acid

Systemtic Name: 4-[2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-bis(oxidanyl)-6-(2-tetradecylhexadecanoyloxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-azanyl-5-oxidanylidene-pentanoic acid Openeye Name: 4-[2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(2-tetradecylhexadecanoyloxymethyl)tetrahydropyran-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxo-pentanoic acid CAS Name: 4-[[2-[[2-[[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-[(1-oxo-2-tetradecylhexadecoxy)methyl]-4-oxanyl]oxy]-1-oxopropyl]amino]-1-oxopropyl]amino]-5-amino-5-oxopentanoic acid IUPAC Name: 4-[2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(2-tetradecylhexadecanoyloxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid Traditional Name: 4-[2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(2-myristylhexadecanoyloxymethyl)tetrahydropyran-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-keto-valeric acid Formula: C49H90N4O12 MolecularWeight: 927.2585

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OCC1C(C(C(C(O1)O)NC(=O)C)OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)N)O

Isomeric SMILES

CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NC(=O)C)OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)N)O

InChI

InChI=1S/C49H90N4O12/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-38(31-29-27-25-23-21-19-17-15-13-11-9-7-2)48(61)63-34-40-43(57)44(42(49(62)65-40)52-37(5)54)64-36(4)47(60)51-35(3)46(59)53-39(45(50)58)32-33-41(55)56/h35-36,38-40,42-44,49,57,62H,6-34H2,1-5H3,(H2,50,58)(H,51,60)(H,52,54)(H,53,59)(H,55,56)/t35?,36?,39?,40-,42-,43-,44-,49?/m1/s1