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Terbogrel

CAT: 0127-BUP12819-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12819-02Size:10 mg
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CAS Number
149979-74-8
Synonyms
BIBV 308SE
Purity
=98%
Smiles
C(=C\CCCC(O)=O)(\C1=CC(N=C(NC(C)(C)C)NC#N)=CC=C1)/C=2C=CC=NC2

Chemical Information

Terbogrel

Terbogrel is a diterpene glycoside.

CAS Number149979-74-8
PubChem CID6449876
IUPAC Name(E)-6-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
Molecular FormulaC23H27N5O2
Molecular Weight405.5
XLogP4.2
Topological Polar Surface Area110
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count30
Formal Charge0
Complexity671
SMILES
CC(C)(C)N=C(NC#N)NC1=CC=CC(=C1)/C(=C\CCCC(=O)O)/C2=CN=CC=C2
InChI
InChI=1S/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/b20-11+
InChIKey
XUTLOCQNGLJNSA-RGVLZGJSSA-N
Chemical Structure
2D Structure
2D structure of Terbogrel
CAS: 149979-74-8
CID: 6449876
Formula: C23H27N5O2
MW: 405.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight405.5
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass405.21647512
Monoisotopic Mass405.21647512
Topological Polar Surface Area110 Ų
Heavy Atom Count30
Formal Charge0
Complexity671
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A20705-1Terbogrel 1mg

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