[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

Systemtic Name: [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate Openeye Name: [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-dibenzyloxy-octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,5R,6R)-3,5-diacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)tetrahydropyran-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)tetrahydropyran-2-yl]methyl 2,2-dimethylpropanoate CAS Name: 2,2-dimethylpropanoic acid [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[[(2S,3R,4S,5S,6R)-4-[[(2R,3R,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-2-oxanyl]oxy]-3,5-bis(2,2-dimethyl-1-oxopropoxy)-6-[(2,2-dimethyl-1-oxopropoxy)methyl]-2-oxanyl]oxy]-4,5-bis(2,2-dimethyl-1-oxopropoxy)-2-oxanyl]methyl ester IUPAC Name: [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate Traditional Name: 2,2-dimethylpropionic acid [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-dibenzoxy-octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,5R,6R)-3,5-diacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-3,5-dipivaloyloxy-6-(pivaloyloxymethyl)tetrahydropyran-2-yl]oxy-4,5-dipivaloyloxy-tetrahydropyran-2-yl]methyl ester Formula: C86H133N3O26 MolecularWeight: 1624.98072

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)COC(=O)C(C)(C)C)OC2C(C(C(C(O2)COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC3C(CC(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)N=[N+]=[N-])OCC4=CC=CC=C4)OCC5=CC=CC=C5

Isomeric SMILES

CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C(C)(C)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O[C@@H]3[C@@H](C[C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)N=[N+]=[N-])OCC4=CC=CC=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C86H133N3O26/c1-23-24-25-26-27-28-29-30-31-32-33-40-45-59(100-47-56-41-36-34-37-42-56)65(101-48-57-43-38-35-39-44-57)58(88-89-87)49-102-73-70(114-79(97)85(17,18)19)69(113-78(96)84(14,15)16)66(63(108-73)51-103-75(93)81(5,6)7)110-74-71(115-80(98)86(20,21)22)68(67(112-77(95)83(11,12)13)64(109-74)52-104-76(94)82(8,9)10)111-72-61(106-55(4)92)46-60(105-54(3)91)62(107-72)50-99-53(2)90/h34-39,41-44,58-74H,23-33,40,45-52H2,1-22H3/t58-,59+,60+,61+,62+,63+,64+,65-,66+,67-,68-,69-,70+,71+,72+,73-,74-/m0/s1