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Squalamine

CAT: 0931-T12995-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T12995-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
148717-90-2
Target
Others, HBV, FAK, Anti-infection, Antibacterial
Related Pathways
Microbiology/Virology, Others, Angiogenesis, Cytoskeletal Signaling, Tyrosine Kinase/Adaptors
Bioactivity
Squalamine is an aminosterol compound, with potent broad spectrum antiviral activity.
Smiles
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)NCCCNCCCCN)[C@H](C)CC[C@@H](OS(O)(=O)=O)C(C)C
Molecular Formula
C34H65N3O5S
Molecular Weight
627.96
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Squalamine

Squalamine is a bile acid.

CAS Number148717-90-2
PubChem CID72495
IUPAC Name[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
Molecular FormulaC34H65N3O5S
Molecular Weight628.0
XLogP4.3
Topological Polar Surface Area142
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Heavy Atom Count43
Formal Charge0
Complexity976
SMILES
C[C@H](CC[C@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCN)C)O)C
InChI
InChI=1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1
InChIKey
UIRKNQLZZXALBI-MSVGPLKSSA-N
Chemical Structure
2D Structure
2D structure of Squalamine
CAS: 148717-90-2
CID: 72495
Formula: C34H65N3O5S
MW: 628.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight628.0
XLogP34.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Exact Mass627.46449336
Monoisotopic Mass627.46449336
Topological Polar Surface Area142 Ų
Heavy Atom Count43
Formal Charge0
Complexity976
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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