[(1S,2S,3R,4S,6R)-3-[[(4aR,6S,7R,8R,8aS)-2-phenyl-8-(phenylcarbonyloxy)-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[(2S,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(phenylcarbonyloxy)-3-prop-2-enoxy-oxolan-2-yl]oxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate

Systemtic Name: [(1S,2S,3R,4S,6R)-3-[[(4aR,6S,7R,8R,8aS)-2-phenyl-8-(phenylcarbonyloxy)-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[(2S,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(phenylcarbonyloxy)-3-prop-2-enoxy-oxolan-2-yl]oxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate Openeye Name: [(1S,2S,3R,4S,6R)-3-[[(4aR,6S,7R,8R,8aS)-8-benzoyloxy-7-(benzyloxycarbonylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[(2S,3R,4R,5R)-3-allyloxy-4-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]tetrahydrofuran-2-yl]oxy-4,6-bis(benzyloxycarbonylamino)cyclohexyl] benzoate CAS Name: benzoic acid [(1S,2S,3R,4S,6R)-3-[[(4aR,6S,7R,8R,8aS)-8-benzoyloxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[[(2S,3R,4R,5R)-4-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-prop-2-enoxy-2-oxolanyl]oxy]-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] ester IUPAC Name: [(1S,2S,3R,4S,6R)-3-[[(4aR,6S,7R,8R,8aS)-8-benzoyloxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[(2S,3R,4R,5R)-4-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-prop-2-enoxyoxolan-2-yl]oxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate Traditional Name: benzoic acid [(1S,2S,3R,4S,6R)-3-[[(4aR,6S,7R,8R,8aS)-8-benzoyloxy-7-(benzyloxycarbonylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[(2S,3R,4R,5R)-3-allyloxy-4-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]tetrahydrofuran-2-yl]oxy-4,6-bis(benzyloxycarbonylamino)cyclohexyl] ester Formula: C78H85N3O20Si MolecularWeight: 1412.6031

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)[Si](C)(C)OCC1C(C(C(O1)OC2C(C(CC(C2OC(=O)C3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5)OC6C(C(C7C(O6)COC(O7)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9)NC(=O)OCC1=CC=CC=C1)OCC=C)OC(=O)C1=CC=CC=C1

Isomeric SMILES

CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](C[C@H]([C@@H]2OC(=O)C3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5)O[C@@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9)NC(=O)OCC1=CC=CC=C1)OCC=C)OC(=O)C1=CC=CC=C1

InChI

InChI=1S/C78H85N3O20Si/c1-7-43-88-68-65(97-70(83)54-37-23-12-24-38-54)60(49-93-102(5,6)78(2,3)4)95-74(68)101-67-62(96-69(82)53-35-21-11-22-36-53)57(79-75(85)90-45-50-29-15-8-16-30-50)44-58(80-76(86)91-46-51-31-17-9-18-32-51)63(67)99-73-61(81-77(87)92-47-52-33-19-10-20-34-52)66(98-71(84)55-39-25-13-26-40-55)64-59(94-73)48-89-72(100-64)56-41-27-14-28-42-56/h7-42,57-68,72-74H,1,43-49H2,2-6H3,(H,79,85)(H,80,86)(H,81,87)/t57-,58+,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,72?,73-,74+/m1/s1