[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methyl-5-[[(2R,3R,4S,5R,6S)-3-(4-oxidanylidenepentanoyloxy)-4,5,6-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]benzoate

Systemtic Name: [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methyl-5-[[(2R,3R,4S,5R,6S)-3-(4-oxidanylidenepentanoyloxy)-4,5,6-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]benzoate Openeye Name: [(2R,4aR,6S,7R,8S,8aR)-7-benzyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methyl-5-[[(2R,3R,4S,5R,6S)-4,5,6-tribenzyloxy-3-(4-oxopentanoyloxy)tetrahydropyran-2-yl]methoxymethyl]benzoate CAS Name: 5-[[(2R,3R,4S,5R,6S)-3-(1,4-dioxopentoxy)-4,5,6-tris(phenylmethoxy)-2-oxanyl]methoxymethyl]-2-methylbenzoic acid [(2R,4aR,6S,7R,8S,8aR)-6-(ethylthio)-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ester IUPAC Name: [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methyl-5-[[(2R,3R,4S,5R,6S)-3-(4-oxopentanoyloxy)-4,5,6-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]benzoate Traditional Name: 2-methyl-5-[[(2R,3R,4S,5R,6S)-4,5,6-tribenzoxy-3-(4-ketopentanoyloxy)tetrahydropyran-2-yl]methoxymethyl]benzoic acid [(2R,4aR,6S,7R,8S,8aR)-7-benzoxy-6-(ethylthio)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ester Formula: C63H68O14S MolecularWeight: 1081.27062

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCSC1C(C(C2C(O1)COC(O2)C3=CC=CC=C3)OC(=O)C4=C(C=CC(=C4)COCC5C(C(C(C(O5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OC(=O)CCC(=O)C)C)OCC9=CC=CC=C9

Isomeric SMILES

CCS[C@H]1[C@@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)OC(=O)C4=C(C=CC(=C4)COC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OC(=O)CCC(=O)C)C)OCC9=CC=CC=C9

InChI

InChI=1S/C63H68O14S/c1-4-78-63-59(70-38-46-24-14-7-15-25-46)57(55-52(74-63)41-72-61(77-55)49-28-18-9-19-29-49)76-60(66)50-34-48(32-30-42(50)2)35-67-40-51-54(75-53(65)33-31-43(3)64)56(68-36-44-20-10-5-11-21-44)58(69-37-45-22-12-6-13-23-45)62(73-51)71-39-47-26-16-8-17-27-47/h5-30,32,34,51-52,54-59,61-63H,4,31,33,35-41H2,1-3H3/t51-,52-,54-,55-,56+,57+,58-,59-,61-,62+,63+/m1/s1