(phenylmethyl) (2S)-2-[[(2S,3R)-3-[[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]propanoate

Systemtic Name: (phenylmethyl) (2S)-2-[[(2S,3R)-3-[[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]propanoate Openeye Name: benzyl (2S)-2-[[(2S,3R)-3-[[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tribenzyloxy-6-(benzyloxymethyl)tetrahydropyran-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[[(2S)-2-(benzyloxycarbonylamino)propanoyl]amino]butanoyl]amino]propanoate CAS Name: (2S)-2-[[(2S,3R)-3-[[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-8-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-oxanyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-1-oxo-2-[[(2S)-1-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2S)-2-[[(2S,3R)-3-[[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]propanoate Traditional Name: (2S)-2-[[(2S,3R)-3-[[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoxy-6-(benzoxymethyl)tetrahydropyran-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[[(2S)-2-(benzyloxycarbonylamino)propanoyl]amino]butanoyl]amino]propionic acid benzyl ester Formula: C74H82N4O17 MolecularWeight: 1299.45948

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(C)C(=O)OCC1=CC=CC=C1)NC(=O)C(C)NC(=O)OCC2=CC=CC=C2)OC3C(C(C4C(O3)COC(O4)C5=CC=CC=C5)OC6C(C(C(C(O6)COCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1)NC(=O)C

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)OCC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)OCC2=CC=CC=C2)O[C@@H]3[C@@H]([C@H]([C@@H]4[C@H](O3)COC(O4)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)COCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1)NC(=O)C

InChI

InChI=1S/C74H82N4O17/c1-48(76-74(83)90-45-57-36-22-10-23-37-57)68(80)78-61(69(81)75-49(2)70(82)88-44-56-34-20-9-21-35-56)50(3)91-72-62(77-51(4)79)65(64-60(92-72)47-89-71(94-64)58-38-24-11-25-39-58)95-73-67(87-43-55-32-18-8-19-33-55)66(86-42-54-30-16-7-17-31-54)63(85-41-53-28-14-6-15-29-53)59(93-73)46-84-40-52-26-12-5-13-27-52/h5-39,48-50,59-67,71-73H,40-47H2,1-4H3,(H,75,81)(H,76,83)(H,77,79)(H,78,80)/t48-,49-,50+,59+,60+,61-,62+,63-,64-,65+,66-,67+,71?,72-,73-/m0/s1