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Coelenterazine e

CAT: 0926-FC36333-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FC36333-01Size:1 mg
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CAS Number
114496-02-5
MDL Number
MFCD13181838
Smiles
C1CC2=C (C3=C1C=C (C=C3) O) N=C (C4=NC (=C (N24) O) CC5=CC=C (C=C5) O) CC6=CC=CC=C6
Molecular Formula
C28H23N3O3
Molecular Weight
449.5 g/mol
Controlled
No

Chemical Information

Coelenterazine e
CAS Number114496-02-5
PubChem CID135845004
IUPAC Name16-benzyl-13-[(4-hydroxyphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,12,14,16-heptaene-5,12-diol
Molecular FormulaC28H23N3O3
Molecular Weight449.5
XLogP5.9
Topological Polar Surface Area90.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity680
SMILES
C1CC2=C(C3=C1C=C(C=C3)O)N=C(C4=NC(=C(N24)O)CC5=CC=C(C=C5)O)CC6=CC=CC=C6
InChI
InChI=1S/C28H23N3O3/c32-20-9-6-18(7-10-20)15-24-28(34)31-25-13-8-19-16-21(33)11-12-22(19)26(25)29-23(27(31)30-24)14-17-4-2-1-3-5-17/h1-7,9-12,16,32-34H,8,13-15H2
InChIKey
XZCAVVZKPQNLCZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Coelenterazine e
CAS: 114496-02-5
CID: 135845004
Formula: C28H23N3O3
MW: 449.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.5
XLogP35.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass449.17394160
Monoisotopic Mass449.17394160
Topological Polar Surface Area90.9 Ų
Heavy Atom Count34
Formal Charge0
Complexity680
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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