2-[4,10-bis(carboxymethyl)-7-[(E)-3-[[(2S,3S,4R,5R)-1,2,3,4,5,6-hexakis(oxidanyl)hexan-2-yl]amino]-3-oxidanylidene-prop-1-enyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Systemtic Name: 2-[4,10-bis(carboxymethyl)-7-[(E)-3-[[(2S,3S,4R,5R)-1,2,3,4,5,6-hexakis(oxidanyl)hexan-2-yl]amino]-3-oxidanylidene-prop-1-enyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4,10-bis(carboxymethyl)-7-[(E)-3-oxo-3-[[(1S,2S,3R,4R)-1,2,3,4,5-pentahydroxy-1-(hydroxymethyl)pentyl]amino]prop-1-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[4,10-bis(carboxymethyl)-7-[(E)-3-[[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexan-2-yl]amino]-3-oxoprop-1-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-[(E)-3-[[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexan-2-yl]amino]-3-oxoprop-1-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[4,10-bis(carboxymethyl)-7-[(E)-3-keto-3-[[(1S,2S,3R,4R)-1,2,3,4,5-pentahydroxy-1-methylol-pentyl]amino]prop-1-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C23H41N5O13 MolecularWeight: 595.59734

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)C=CC(=O)NC(CO)(C(C(C(CO)O)O)O)O)CC(=O)O

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)/C=C/C(=O)N[C@](CO)([C@H]([C@@H]([C@@H](CO)O)O)O)O)CC(=O)O

InChI

InChI=1S/C23H41N5O13/c29-14-16(31)21(39)22(40)23(41,15-30)24-17(32)1-2-25-3-5-26(11-18(33)34)7-9-28(13-20(37)38)10-8-27(6-4-25)12-19(35)36/h1-2,16,21-22,29-31,39-41H,3-15H2,(H,24,32)(H,33,34)(H,35,36)(H,37,38)/b2-1+/t16-,21-,22+,23+/m1/s1