3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-7-[[4-oxidanyl-4-oxidanylidene-2-[[4-oxidanyl-4-oxidanylidene-2-[(1-pentyl-4-bicyclo[2.2.2]octanyl)carbonylamino]butanoyl]amino]butanoyl]amino]heptanoic acid

Systemtic Name: 3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-7-[[4-oxidanyl-4-oxidanylidene-2-[[4-oxidanyl-4-oxidanylidene-2-[(1-pentyl-4-bicyclo[2.2.2]octanyl)carbonylamino]butanoyl]amino]butanoyl]amino]heptanoic acid Openeye Name: 3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-7-[[4-hydroxy-2-[[4-hydroxy-4-oxo-2-[(1-pentylbicyclo[2.2.2]octane-4-carbonyl)amino]butanoyl]amino]-4-oxo-butanoyl]amino]heptanoic acid CAS Name: 3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-7-[[4-hydroxy-2-[[4-hydroxy-1,4-dioxo-2-[[oxo-(1-pentyl-4-bicyclo[2.2.2]octanyl)methyl]amino]butyl]amino]-1,4-dioxobutyl]amino]heptanoic acid IUPAC Name: 3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-7-[[4-hydroxy-2-[[4-hydroxy-4-oxo-2-[(1-pentylbicyclo[2.2.2]octane-4-carbonyl)amino]butanoyl]amino]-4-oxobutanoyl]amino]heptanoic acid Traditional Name: 7-[[2-[[2-[(1-amylbicyclo[2.2.2]octane-4-carbonyl)amino]-4-hydroxy-4-keto-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]enanthic acid Formula: C41H66N6O17 MolecularWeight: 914.99274

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC12CCC(CC1)(CC2)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCCCCC(CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O

Isomeric SMILES

CCCCCC12CCC(CC1)(CC2)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCCCCC(CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O

InChI

InChI=1S/C41H66N6O17/c1-2-3-5-8-40-9-12-41(13-10-40,14-11-40)39(64)44-29(22-32(52)53)38(63)43-28(21-31(50)51)37(62)42-15-6-4-7-27(20-30(48)49)47(18-16-45(23-33(54)55)24-34(56)57)19-17-46(25-35(58)59)26-36(60)61/h27-29H,2-26H2,1H3,(H,42,62)(H,43,63)(H,44,64)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)