(2S)-2-[2-[2-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]-5-[[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-oxidanyl-17-[(2R)-5-oxidanyl-5-oxidanylidene-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxidanylidene-pentanoate; gadolinium(3+); hydron

Systemtic Name: (2S)-2-[2-[2-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]-5-[[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-oxidanyl-17-[(2R)-5-oxidanyl-5-oxidanylidene-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxidanylidene-pentanoate; gadolinium(3+); hydron Openeye Name: (2S)-2-[2-[2-[bis(2-oxido-2-oxo-ethyl)amino]ethyl-(2-oxido-2-oxo-ethyl)amino]ethyl-(2-oxido-2-oxo-ethyl)amino]-5-[[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-[(1R)-4-hydroxy-1-methyl-4-oxo-butyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxo-pentanoate; gadolinium(3+); hydron CAS Name: (2S)-2-[2-[2-[bis(2-oxido-2-oxoethyl)amino]ethyl-(2-oxido-2-oxoethyl)amino]ethyl-(2-oxido-2-oxoethyl)amino]-5-[[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-[(2R)-5-hydroxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoate; gadolinium(3+); hydron IUPAC Name: (2S)-2-[2-[2-[bis(2-oxido-2-oxoethyl)amino]ethyl-(2-oxido-2-oxoethyl)amino]ethyl-(2-oxido-2-oxoethyl)amino]-5-[[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-[(2R)-5-hydroxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoate; gadolinium(3+); hydron Traditional Name: (2S)-2-[2-[2-[bis(2-keto-2-oxido-ethyl)amino]ethyl-(2-keto-2-oxido-ethyl)amino]ethyl-(2-keto-2-oxido-ethyl)amino]-5-[[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-[(1R)-4-hydroxy-4-keto-1-methyl-butyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-keto-valerate; gadolinium(3+); hydron Formula: C41H63GdN4O14 MolecularWeight: 993.20732

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Descriptors Computed from Structure

Canonical SMILES:

[H+].[H+].CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)NC(=O)CCC(C(=O)[O-])N(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C)O)C.[Gd+3]

Isomeric SMILES

[H+].[H+].C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)NC(=O)CC[C@@H](C(=O)[O-])N(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C)O)C.[Gd+3]

InChI

InChI=1S/C41H66N4O14.Gd/c1-24(4-11-34(48)49)28-7-8-29-27-6-5-25-18-26(12-13-40(25,2)30(27)19-32(46)41(28,29)3)42-33(47)10-9-31(39(58)59)45(23-38(56)57)17-16-43(20-35(50)51)14-15-44(21-36(52)53)22-37(54)55;/h24-32,46H,4-23H2,1-3H3,(H,42,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59);/q;+3/p-3/t24-,25-,26+,27+,28-,29+,30+,31+,32+,40+,41-;/m1./s1