[2-acetyloxy-3-[5-(2-azanylhexanoylamino)-1-cyclohexyl-7-methyl-5-morpholin-4-yl-8-naphthalen-1-yl-3,4-bis(oxidanyl)-6-oxidanylidene-octan-3-yl]sulfonyl-cyclopentyl] ethanoate

Systemtic Name: [2-acetyloxy-3-[5-(2-azanylhexanoylamino)-1-cyclohexyl-7-methyl-5-morpholin-4-yl-8-naphthalen-1-yl-3,4-bis(oxidanyl)-6-oxidanylidene-octan-3-yl]sulfonyl-cyclopentyl] ethanoate Openeye Name: [2-acetoxy-3-[3-(2-aminohexanoylamino)-1-(2-cyclohexylethyl)-1,2-dihydroxy-5-methyl-3-morpholino-6-(1-naphthyl)-4-oxo-hexyl]sulfonyl-cyclopentyl] acetate CAS Name: acetic acid [2-acetyloxy-3-[5-[(2-amino-1-oxohexyl)amino]-1-cyclohexyl-3,4-dihydroxy-7-methyl-5-(4-morpholinyl)-8-(1-naphthalenyl)-6-oxooctan-3-yl]sulfonylcyclopentyl] ester IUPAC Name: [2-acetyloxy-3-[5-(2-aminohexanoylamino)-1-cyclohexyl-3,4-dihydroxy-7-methyl-5-morpholin-4-yl-8-naphthalen-1-yl-6-oxooctan-3-yl]sulfonylcyclopentyl] acetate Traditional Name: acetic acid [2-acetoxy-3-[3-(2-aminohexanoylamino)-1-(2-cyclohexylethyl)-1,2-dihydroxy-4-keto-5-methyl-3-morpholino-6-(1-naphthyl)hexyl]sulfonyl-cyclopentyl] ester Formula: C44H65N3O11S MolecularWeight: 844.0654

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC(C(C(CCC1CCCCC1)(O)S(=O)(=O)C2CCC(C2OC(=O)C)OC(=O)C)O)(C(=O)C(C)CC3=CC=CC4=CC=CC=C43)N5CCOCC5)N

Isomeric SMILES

CCCCC(C(=O)NC(C(C(CCC1CCCCC1)(O)S(=O)(=O)C2CCC(C2OC(=O)C)OC(=O)C)O)(C(=O)C(C)CC3=CC=CC4=CC=CC=C43)N5CCOCC5)N

InChI

InChI=1S/C44H65N3O11S/c1-5-6-19-36(45)41(51)46-44(47-24-26-56-27-25-47,40(50)29(2)28-34-17-12-16-33-15-10-11-18-35(33)34)42(52)43(53,23-22-32-13-8-7-9-14-32)59(54,55)38-21-20-37(57-30(3)48)39(38)58-31(4)49/h10-12,15-18,29,32,36-39,42,52-53H,5-9,13-14,19-28,45H2,1-4H3,(H,46,51)