Gadoquatrane

Structural Information

Molecular Formula

C₈₁H₁₄₀N₂₄O₃₂

SMILES

CC(C(=O)NCC(=O)NCC(CNC(=O)CNC(=O)C(C)N1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)(CNC(=O)CNC(=O)C(C)N2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)CNC(=O)CNC(=O)C(C)N3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O)N4CCN(CCN(CCN(CC4)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C81H140N24O32/c1-57(102-29-21-94(45-69(118)119)13-5-90(41-65(110)111)6-14-95(22-30-102)46-70(120)121)77(134)82-37-61(106)86-53-81(54-87-62(107)38-83-78(135)58(2)103-31-23-96(47-71(122)123)15-7-91(42-66(112)113)8-16-97(24-32-103)48-72(124)125,55-88-63(108)39-84-79(136)59(3)104-33-25-98(49-73(126)127)17-9-92(43-67(114)115)10-18-99(26-34-104)50-74(128)129)56-89-64(109)40-85-80(137)60(4)105-35-27-100(51-75(130)131)19-11-93(44-68(116)117)12-20-101(28-36-105)52-76(132)133/h57-60H,5-56H2,1-4H3,(H,82,134)(H,83,135)(H,84,136)(H,85,137)(H,86,106)(H,87,107)(H,88,108)(H,89,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)

InChIKey

GRUSEDJNCGEZSH-UHFFFAOYSA-N

Compound name

2-[4,10-bis(carboxymethyl)-7-[1-oxo-1-[[2-oxo-2-[[3-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2,2-bis[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propyl]amino]ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Related CIDs

• CID 156596411