2-(phenylsulfonyl)ethyl (2R)-2-[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8aS)-2-phenyl-7-[2,2,2-tris(chloranyl)ethoxycarbonylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate

Systemtic Name: 2-(phenylsulfonyl)ethyl (2R)-2-[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8aS)-2-phenyl-7-[2,2,2-tris(chloranyl)ethoxycarbonylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate Openeye Name: 2-(benzenesulfonyl)ethyl (2R)-2-[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-2-benzyloxy-6-(benzyloxymethyl)tetrahydropyran-4-yl]oxypropanoate CAS Name: (2R)-2-[[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8aS)-7-[[oxo(2,2,2-trichloroethoxy)methyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-2-phenylmethoxy-6-(phenylmethoxymethyl)-4-oxanyl]oxy]propanoic acid 2-(benzenesulfonyl)ethyl ester IUPAC Name: 2-(benzenesulfonyl)ethyl (2R)-2-[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate Traditional Name: (2R)-2-[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-2-benzoxy-6-(benzoxymethyl)tetrahydropyran-4-yl]oxypropionic acid 2-besylethyl ester Formula: C49H55Cl3N2O15S MolecularWeight: 1050.3894

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OCCS(=O)(=O)C1=CC=CC=C1)OC2C(C(OC(C2OC3C(CC4C(O3)COC(O4)C5=CC=CC=C5)NC(=O)OCC(Cl)(Cl)Cl)COCC6=CC=CC=C6)OCC7=CC=CC=C7)NC(=O)C

Isomeric SMILES

C[C@H](C(=O)OCCS(=O)(=O)C1=CC=CC=C1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O[C@H]3[C@@H](C[C@H]4[C@H](O3)CO[C@H](O4)C5=CC=CC=C5)NC(=O)OCC(Cl)(Cl)Cl)COCC6=CC=CC=C6)OCC7=CC=CC=C7)NC(=O)C

InChI

InChI=1S/C49H55Cl3N2O15S/c1-31(44(56)61-23-24-70(58,59)36-21-13-6-14-22-36)65-43-41(53-32(2)55)47(62-27-34-17-9-4-10-18-34)68-40(28-60-26-33-15-7-3-8-16-33)42(43)69-46-37(54-48(57)64-30-49(50,51)52)25-38-39(67-46)29-63-45(66-38)35-19-11-5-12-20-35/h3-22,31,37-43,45-47H,23-30H2,1-2H3,(H,53,55)(H,54,57)/t31-,37-,38+,39-,40-,41-,42-,43-,45-,46+,47+/m1/s1