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Deferasirox (Fe3+ chelate)

CAT: 0127-BUP20603Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20603Size:2 mg
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CAS Number
1799421-48-9
Purity
=98%
Smiles
O([C@@H]1C2=C(C(O)=C3C(=C2O)C(=O)C=4C(C3=O)=CC=CC4OC)C[C@](C(COC(N(CCNC)C)=O)=O)(O)C1)[C@H]5C[C@@]6(N7[C@](O[C@@]6([C@H](C)O5)[H])([C@@H](OC)OCC7)[H])[H]

Chemical Information

Dmea-pnu-159682
CAS Number1799421-48-9
PubChem CID118941067
IUPAC Name[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
Molecular FormulaC37H45N3O14
Molecular Weight755.8
XLogP1.9
Topological Polar Surface Area212
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Heavy Atom Count54
Formal Charge0
Complexity1420
SMILES
C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O[C@H]3C[C@@](CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)COC(=O)N(C)CCNC)O)N7CCO[C@@H]([C@H]7O2)OC
InChI
InChI=1S/C37H45N3O14/c1-17-33-20(40-11-12-50-35(49-5)34(40)54-33)13-24(52-17)53-22-15-37(47,23(41)16-51-36(46)39(3)10-9-38-2)14-19-26(22)32(45)28-27(30(19)43)29(42)18-7-6-8-21(48-4)25(18)31(28)44/h6-8,17,20,22,24,33-35,38,43,45,47H,9-16H2,1-5H3/t17-,20-,22-,24-,33+,34+,35-,37-/m0/s1
InChIKey
XGQVZTMSFDNDRX-KCNAVCIPSA-N
Chemical Structure
2D Structure
2D structure of Dmea-pnu-159682
CAS: 1799421-48-9
CID: 118941067
Formula: C37H45N3O14
MW: 755.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight755.8
XLogP31.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Exact Mass755.29015312
Monoisotopic Mass755.29015312
Topological Polar Surface Area212 Ų
Heavy Atom Count54
Formal Charge0
Complexity1420
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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