[3-[(2S,3S,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]-2-oxidanylidene-propyl] 2,6-dimethylbenzoate

Systemtic Name: [3-[(2S,3S,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]-2-oxidanylidene-propyl] 2,6-dimethylbenzoate Openeye Name: [3-[(2S,3S,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aS)-7-acetamido-8-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-benzyloxy-6-(benzyloxymethyl)tetrahydropyran-2-yl]-2-oxo-propyl] 2,6-dimethylbenzoate CAS Name: 2,6-dimethylbenzoic acid [3-[(2S,3S,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-oxanyl]-2-oxopropyl] ester IUPAC Name: [3-[(2S,3S,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]-2-oxopropyl] 2,6-dimethylbenzoate Traditional Name: 2,6-dimethylbenzoic acid [3-[(2S,3S,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aS)-7-acetamido-8-benzoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-benzoxy-6-(benzoxymethyl)tetrahydropyran-2-yl]-2-keto-propyl] ester Formula: C56H62N2O13 MolecularWeight: 971.09708

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)C(=O)OCC(=O)CC2C(C(C(C(O2)COCC3=CC=CC=C3)OC4C(C(C5C(O4)COC(O5)C6=CC=CC=C6)OCC7=CC=CC=C7)NC(=O)C)OCC8=CC=CC=C8)NC(=O)C

Isomeric SMILES

CC1=C(C(=CC=C1)C)C(=O)OCC(=O)C[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@H]5[C@H](O4)CO[C@H](O5)C6=CC=CC=C6)OCC7=CC=CC=C7)NC(=O)C)OCC8=CC=CC=C8)NC(=O)C

InChI

InChI=1S/C56H62N2O13/c1-35-18-17-19-36(2)47(35)54(62)66-32-43(61)28-44-48(57-37(3)59)52(64-30-40-22-11-6-12-23-40)50(45(68-44)33-63-29-39-20-9-5-10-21-39)71-56-49(58-38(4)60)53(65-31-41-24-13-7-14-25-41)51-46(69-56)34-67-55(70-51)42-26-15-8-16-27-42/h5-27,44-46,48-53,55-56H,28-34H2,1-4H3,(H,57,59)(H,58,60)/t44-,45+,46+,48-,49+,50+,51+,52+,53+,55+,56-/m0/s1