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CEP-2563

CAT: 0013-GTR19200481-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200481-02Size:100 mg
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Description
CEP-2563
CAS Number
183488-70-2
Smiles
Cl.[H][C@]12C[C@@] (COC (=O) CCNC (=O) [C@@H] (N) CCCCN) (OC) [C@] (C) (O1) n1c3ccccc3c3c4CNC (=O) c4c4c5ccccc5n2c4c13
Molecular Formula
C36H41ClN6O6
Molecular Weight
689.20
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cep 2563

a lysinyl-beta-alanyl ester of CEP-751; structure in first source

CAS Number183488-70-2
PubChem CID168009376
IUPAC Name[(15S,16S,18R)-16-methoxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;hydrochloride
Molecular FormulaC36H41ClN6O6
Molecular Weight689.2
Topological Polar Surface Area165
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count49
Formal Charge0
Complexity1270
SMILES
C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(COC(=O)CCNC(=O)[C@H](CCCCN)N)OC.Cl
InChI
InChI=1S/C36H40N6O6.ClH/c1-35-36(46-2,19-47-27(43)14-16-39-33(44)23(38)11-7-8-15-37)17-26(48-35)41-24-12-5-3-9-20(24)29-30-22(18-40-34(30)45)28-21-10-4-6-13-25(21)42(35)32(28)31(29)41;/h3-6,9-10,12-13,23,26H,7-8,11,14-19,37-38H2,1-2H3,(H,39,44)(H,40,45);1H/t23-,26+,35-,36-;/m0./s1
InChIKey
QKLKDMAAECRODY-PKBXQTAKSA-N
Chemical Structure
2D Structure
2D structure of Cep 2563
CAS: 183488-70-2
CID: 168009376
Formula: C36H41ClN6O6
MW: 689.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight689.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass688.2776107
Monoisotopic Mass688.2776107
Topological Polar Surface Area165 Ų
Heavy Atom Count49
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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