[(3'aS,4'R,7'aR)-6'-[methyl-[(2R)-1-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1-oxidanyl-5-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]spiro[1,3-dihydroindene-2,2'-3a,4,5,7a-tetrahydro-1,3-benzodioxole]-4'-yl] 4-iodanylbenzoate

Systemtic Name: [(3'aS,4'R,7'aR)-6'-[methyl-[(2R)-1-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1-oxidanyl-5-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]spiro[1,3-dihydroindene-2,2'-3a,4,5,7a-tetrahydro-1,3-benzodioxole]-4'-yl] 4-iodanylbenzoate Openeye Name: [(3aS,4R,7aR)-6-[[(1R)-1-benzyl-2-[[(1S)-4-tert-butoxy-1-(hydroxymethyl)-4-oxo-butyl]amino]-2-oxo-ethyl]-methyl-carbamoyl]spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,2'-indane]-4-yl] 4-iodobenzoate CAS Name: 4-iodobenzoic acid [(3'aS,4'R,7'aR)-6'-[[[(2R)-1-[[(2S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-oxomethyl]-4'-spiro[1,3-dihydroindene-2,2'-3a,4,5,7a-tetrahydro-1,3-benzodioxole]yl] ester IUPAC Name: [(3'aS,4'R,7'aR)-6'-[[(2R)-1-[[(2S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]spiro[1,3-dihydroindene-2,2'-3a,4,5,7a-tetrahydro-1,3-benzodioxole]-4'-yl] 4-iodobenzoate Traditional Name: 4-iodobenzoic acid [(3aS,4R,7aR)-6-[[(1R)-1-benzyl-2-[[(1S)-4-tert-butoxy-4-keto-1-methylol-butyl]amino]-2-keto-ethyl]-methyl-carbamoyl]spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,2'-indane]-4-yl] ester Formula: C42H47IN2O9 MolecularWeight: 850.73505

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CCC(CO)NC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C2=CC3C(C(C2)OC(=O)C4=CC=C(C=C4)I)OC5(O3)CC6=CC=CC=C6C5

Isomeric SMILES

CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)[C@@H](CC1=CC=CC=C1)N(C)C(=O)C2=C[C@@H]3[C@H]([C@@H](C2)OC(=O)C4=CC=C(C=C4)I)OC5(O3)CC6=CC=CC=C6C5

InChI

InChI=1S/C42H47IN2O9/c1-41(2,3)53-36(47)19-18-32(25-46)44-38(48)33(20-26-10-6-5-7-11-26)45(4)39(49)30-21-34(51-40(50)27-14-16-31(43)17-15-27)37-35(22-30)52-42(54-37)23-28-12-8-9-13-29(28)24-42/h5-17,22,32-35,37,46H,18-21,23-25H2,1-4H3,(H,44,48)/t32-,33+,34+,35+,37-/m0/s1