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DOTA-tri(alpha-cumyl Ester)

CAT: 0572-TRC-D535520-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D535520-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1412494-57-5
Hazard Statement
No Data Available
Smiles
CC(C)(OC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)OC(C)(C)c2ccccc2)CCN(CC(=O)OC(C)(C)c3ccccc3)CC1)c4ccccc4
Molecular Formula
C43 H58 N4 O8
Molecular Weight
758.943
InChI
InChI=1S/C43H58N4O8/c1-41(2,34-16-10-7-11-17-34)53-38(50)31-45-24-22-44(30-37(48)49)23-25-46(32-39(51)54-42(3,4)35-18-12-8-13-19-35)27-29-47(28-26-45)33-40(52)55-43(5,6)36-20-14-9-15-21-36/h7-21H,22-33H2,1-6H3,(H,48,49)
Additionnal Information
IUPAC name: 2-[4,7,10-tris[2-oxo-2-(2-phenylpropan-2-yloxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Shipping Conditions
Room Temperature

Chemical Information

2-[4,7,10-Tris[2-oxo-2-(2-phenylpropan-2-yloxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CAS Number1412494-57-5
PubChem CID102347979
IUPAC Name2-[4,7,10-tris[2-oxo-2-(2-phenylpropan-2-yloxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular FormulaC43H58N4O8
Molecular Weight758.9
XLogP3.5
Topological Polar Surface Area129
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Heavy Atom Count55
Formal Charge0
Complexity1160
SMILES
CC(C)(C1=CC=CC=C1)OC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)OC(C)(C)C3=CC=CC=C3)CC(=O)OC(C)(C)C4=CC=CC=C4)CC(=O)O
InChI
InChI=1S/C43H58N4O8/c1-41(2,34-16-10-7-11-17-34)53-38(50)31-45-24-22-44(30-37(48)49)23-25-46(32-39(51)54-42(3,4)35-18-12-8-13-19-35)27-29-47(28-26-45)33-40(52)55-43(5,6)36-20-14-9-15-21-36/h7-21H,22-33H2,1-6H3,(H,48,49)
InChIKey
MTDPBSZDRLCVKI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[4,7,10-Tris[2-oxo-2-(2-phenylpropan-2-yloxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CAS: 1412494-57-5
CID: 102347979
Formula: C43H58N4O8
MW: 758.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight758.9
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Exact Mass758.42546482
Monoisotopic Mass758.42546482
Topological Polar Surface Area129 Ų
Heavy Atom Count55
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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BA2380-100DOTA-NHS-ester
4101428.0250DOTA (allyl ester) ₃
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