tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenyl-hexyl)-6-(1-adamantylmethylcarbamoyloxy)-7-(2-methoxypropan-2-yloxy)-4-oxidanyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

Systemtic Name: tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenyl-hexyl)-6-(1-adamantylmethylcarbamoyloxy)-7-(2-methoxypropan-2-yloxy)-4-oxidanyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate Openeye Name: tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-6-(1-adamantylmethylcarbamoyloxy)-4-hydroxy-7-(1-methoxy-1-methyl-ethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate CAS Name: (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylene-6-phenylhexyl)-6-[(1-adamantylmethylamino)-oxomethoxy]-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid tritert-butyl ester IUPAC Name: tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(1-adamantylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate Traditional Name: (1R,3S,4S,5S,6R,7R)-1-[3-(1-acetoxy-2-methyl-3-phenyl-propyl)but-3-enyl]-6-(1-adamantylmethylcarbamoyloxy)-4-hydroxy-7-(1-methoxy-1-methyl-ethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid tritert-butyl ester Formula: C53H79NO15 MolecularWeight: 970.19206

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC=CC=C1)C(C(=C)CCC23C(C(C(O2)(C(C(O3)C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O)C(=O)OC(C)(C)C)OC(=O)NCC45CC6CC(C4)CC(C6)C5)OC(C)(C)OC)OC(=O)C

Isomeric SMILES

CC(CC1=CC=CC=C1)C(C(=C)CC[C@]23[C@@H]([C@H]([C@](O2)([C@@]([C@H](O3)C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O)C(=O)OC(C)(C)C)OC(=O)NCC45CC6CC(C4)CC(C6)C5)OC(C)(C)OC)OC(=O)C

InChI

InChI=1S/C53H79NO15/c1-31(38(62-33(3)55)32(2)23-34-19-17-16-18-20-34)21-22-51-39(64-49(13,14)61-15)40(63-45(59)54-30-50-27-35-24-36(28-50)26-37(25-35)29-50)53(69-51,44(58)68-48(10,11)12)52(60,43(57)67-47(7,8)9)41(65-51)42(56)66-46(4,5)6/h16-20,32,35-41,60H,1,21-30H2,2-15H3,(H,54,59)/t32?,35?,36?,37?,38?,39-,40-,41-,50?,51-,52-,53-/m1/s1