tert-butyl N-[(2S)-5-[6-[(2R,3R,4S,5S,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-sulfooxy-oxan-2-yl]oxyhexylamino]-1-[6-[(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylamino]-1,5-bis(oxidanylidene)pentan-2-yl]carbamate

Systemtic Name: tert-butyl N-[(2S)-5-[6-[(2R,3R,4S,5S,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-sulfooxy-oxan-2-yl]oxyhexylamino]-1-[6-[(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylamino]-1,5-bis(oxidanylidene)pentan-2-yl]carbamate Openeye Name: tert-butyl N-[(1S)-4-[6-[(2R,3R,4S,5S,6R)-3,5-dibenzyloxy-6-(benzyloxymethyl)-4-sulfooxy-tetrahydropyran-2-yl]oxyhexylamino]-4-oxo-1-[6-[(2R,3S,4R,5R,6S)-3,4,5-tribenzyloxy-6-methyl-tetrahydropyran-2-yl]oxyhexylcarbamoyl]butyl]carbamate CAS Name: N-[(2S)-5-[6-[[(2R,3R,4S,5S,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-sulfooxy-2-oxanyl]oxy]hexylamino]-1-[6-[[(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)-2-oxanyl]oxy]hexylamino]-1,5-dioxopentan-2-yl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[(2S)-5-[6-[(2R,3R,4S,5S,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-sulfooxyoxan-2-yl]oxyhexylamino]-1-[6-[(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamate Traditional Name: N-[(1S)-4-[6-[(2R,3R,4S,5S,6R)-3,5-dibenzoxy-6-(benzoxymethyl)-4-sulfoxy-tetrahydropyran-2-yl]oxyhexylamino]-4-keto-1-[6-[(2R,3S,4R,5R,6S)-3,4,5-tribenzoxy-6-methyl-tetrahydropyran-2-yl]oxyhexylcarbamoyl]butyl]carbamic acid tert-butyl ester Formula: C76H99N3O18S MolecularWeight: 1374.67356

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OCCCCCCNC(=O)C(CCC(=O)NCCCCCCOC2C(C(C(C(O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OS(=O)(=O)O)OCC5=CC=CC=C5)NC(=O)OC(C)(C)C)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8

Isomeric SMILES

C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OCCCCCCNC(=O)[C@H](CCC(=O)NCCCCCCO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OS(=O)(=O)O)OCC5=CC=CC=C5)NC(=O)OC(C)(C)C)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8

InChI

InChI=1S/C76H99N3O18S/c1-56-66(89-50-58-33-17-10-18-34-58)68(91-52-60-37-21-12-22-38-60)70(92-53-61-39-23-13-24-40-61)73(94-56)87-47-29-8-6-28-46-78-72(81)63(79-75(82)96-76(2,3)4)43-44-65(80)77-45-27-5-7-30-48-88-74-71(93-54-62-41-25-14-26-42-62)69(97-98(83,84)85)67(90-51-59-35-19-11-20-36-59)64(95-74)55-86-49-57-31-15-9-16-32-57/h9-26,31-42,56,63-64,66-71,73-74H,5-8,27-30,43-55H2,1-4H3,(H,77,80)(H,78,81)(H,79,82)(H,83,84,85)/t56-,63-,64+,66+,67-,68+,69-,70-,71+,73+,74+/m0/s1