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Celgosivir 500mg

CAT: 0628-A13118-500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0628-A13118-500Size:500 mg
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CAS Number
121104-96-9

Chemical Information

Celgosivir

Celgosivir is a 6-0-butanoyl ester derivative of castanospermine, a compound derived from the Australian chestnut with activity against hepatitis C virus. Celgosivir rapidly converts to castanospermine in the body, where it is a potent inhibitor of alpha-glucosidase I, a host enzyme required for viral assembly, release, and infectivity.

CAS Number121104-96-9
PubChem CID60734
IUPAC Name[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate
Molecular FormulaC12H21NO5
Molecular Weight259.30
XLogP-0.8
Topological Polar Surface Area90.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count18
Formal Charge0
Complexity311
SMILES
CCCC(=O)O[C@H]1CN2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O
InChI
InChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1
InChIKey
HTJGLYIJVSDQAE-VWNXEWBOSA-N
Chemical Structure
2D Structure
2D structure of Celgosivir
CAS: 121104-96-9
CID: 60734
Formula: C12H21NO5
MW: 259.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight259.30
XLogP3-0.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass259.14197277
Monoisotopic Mass259.14197277
Topological Polar Surface Area90.2 Ų
Heavy Atom Count18
Formal Charge0
Complexity311
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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444167-01Celgosivir
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CS-O-43560Celgosivir hydrochloride
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