2-(4,7,10-Tris(2-(tert-butoxy)-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetic acid

Catalog Number	ACM137076541-2
CAS	137076-54-1
Structure
Synonyms	Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate
IUPAC Name	2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular Weight	572.73
Molecular Formula	C28H52N4O8
Canonical SMILES	CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)O
InChI	RVUXZXMKYMSWOM-UHFFFAOYSA-N
InChI Key	InChI=1S/C28H52N4O8/c1-26(2,3)38-23(35)19-30-12-10-29(18-22(33)34)11-13-31(20-24(36)39-27(4,5)6)15-17-32(16-14-30)21-25(37)40-28(7,8)9/h10-21H2,1-9H3,(H,33,34)
Boiling Point	632.1±55.0 °C(Predicted)
Melting Point	129-131 ºC
Purity	97%
Storage	Store at +2°C to +8°C.
Complexity	799
Covalently-Bonded Unit Count	1
Exact Mass	572.37851463
Heavy Atom Count	40
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	1
Monoisotopic Mass	572.37851463
Rotatable Bond Count	14
Topological Polar Surface Area	129 Ų