tritert-butyl 11-[[4-[[11-(5-ethoxy-5-oxidanylidene-pentyl)-4,8-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

Systemtic Name: tritert-butyl 11-[[4-[[11-(5-ethoxy-5-oxidanylidene-pentyl)-4,8-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate Openeye Name: tritert-butyl 11-[[4-[[4,8-bis(tert-butoxycarbonyl)-11-(5-ethoxy-5-oxo-pentyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate CAS Name: 11-[[4-[[11-(5-ethoxy-5-oxopentyl)-4,8-bis[(2-methylpropan-2-yl)oxy-oxomethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylic acid tritert-butyl ester IUPAC Name: tritert-butyl 11-[[4-[[11-(5-ethoxy-5-oxopentyl)-4,8-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate Traditional Name: 11-[4-[[4,8-bis(tert-butoxycarbonyl)-11-(5-ethoxy-5-keto-pentyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylic acid tritert-butyl ester Formula: C60H106N8O12 MolecularWeight: 1131.53004

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCCCN1CCCN(CCN(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC2=CC=C(C=C2)CN3CCCN(CCN(CCCN(CC3)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C

Isomeric SMILES

CCOC(=O)CCCCN1CCCN(CCN(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC2=CC=C(C=C2)CN3CCCN(CCN(CCCN(CC3)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C

InChI

InChI=1S/C60H106N8O12/c1-17-75-50(69)24-18-19-29-61-30-20-31-62(39-42-65(52(71)77-57(5,6)7)35-22-34-64(41-38-61)51(70)76-56(2,3)4)46-48-25-27-49(28-26-48)47-63-32-21-33-67(54(73)79-59(11,12)13)44-45-68(55(74)80-60(14,15)16)37-23-36-66(43-40-63)53(72)78-58(8,9)10/h25-28H,17-24,29-47H2,1-16H3