[(3'aS,4'R,7'aR)-6'-[[(2R,3S)-1-(2-hydroxyethylamino)-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]spiro[1,3-dihydroindene-2,2'-3a,4,5,7a-tetrahydro-1,3-benzodioxole]-4'-yl] 3-iodanylbenzoate

Systemtic Name: [(3'aS,4'R,7'aR)-6'-[[(2R,3S)-1-(2-hydroxyethylamino)-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]spiro[1,3-dihydroindene-2,2'-3a,4,5,7a-tetrahydro-1,3-benzodioxole]-4'-yl] 3-iodanylbenzoate Openeye Name: [(3aS,4R,7aR)-6-[[(1R,2S)-2-hydroxy-1-(2-hydroxyethylcarbamoyl)propyl]carbamoyl]spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,2'-indane]-4-yl] 3-iodobenzoate CAS Name: 3-iodobenzoic acid [(3'aS,4'R,7'aR)-6'-[[[(2R,3S)-3-hydroxy-1-(2-hydroxyethylamino)-1-oxobutan-2-yl]amino]-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,3S)-3-hydroxy-1-(2-hydroxyethylamino)-1-oxobutan-2-yl]carbamoyl]spiro[1,3-dihydroindene-2,2'-3a,4,5,7a-tetrahydro-1,3-benzodioxole]-4'-yl] 3-iodobenzoate Traditional Name: 3-iodobenzoic acid [(3aS,4R,7aR)-6-[[(1R,2S)-2-hydroxy-1-(2-hydroxyethylcarbamoyl)propyl]carbamoyl]spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,2'-indane]-4-yl] ester Formula: C29H31IN2O8 MolecularWeight: 662.46951

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NCCO)NC(=O)C1=CC2C(C(C1)OC(=O)C3=CC(=CC=C3)I)OC4(O2)CC5=CC=CC=C5C4)O

Isomeric SMILES

C[C@@H]([C@H](C(=O)NCCO)NC(=O)C1=C[C@@H]2[C@H]([C@@H](C1)OC(=O)C3=CC(=CC=C3)I)OC4(O2)CC5=CC=CC=C5C4)O

InChI

InChI=1S/C29H31IN2O8/c1-16(34)24(27(36)31-9-10-33)32-26(35)20-12-22(38-28(37)17-7-4-8-21(30)11-17)25-23(13-20)39-29(40-25)14-18-5-2-3-6-19(18)15-29/h2-8,11,13,16,22-25,33-34H,9-10,12,14-15H2,1H3,(H,31,36)(H,32,35)/t16-,22+,23+,24+,25-/m0/s1