Squalamine

CAS	148717-90-2
Structure
Description	Squalamine is an aminosterol compound with potent broad spectrum antiviral activity.
Synonyms	3beta-N-1-(N-[3-(4-Aminobutyl)]- 1,3-diaminopropane)-7alpha,24R-dihydroxy-5alpha-cholestane 24-sulfate
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 Weight	628
Molecular Formula	C34H65N3O5S
Canonical SMILES	C[C@@]12[C@](C[C@@H](O)[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@@H](CC[C@H](C(C)C)OS(=O)(O)=O)C)([H])C[C@@H](NCCCNCCCCN)CC1
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
InChI Key	UIRKNQLZZXALBI-MSVGPLKSSA-N
Purity	95%+
Density	1.13±0.1 g/cm³
Appearance	Solid
Storage	Powder-20°C, 3 years; 4°C, 2 years; In solvent-80°C, 6 months; -20°C, 1 month.
Complexity	976
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	11
Exact Mass	627.46449336
Heavy Atom Count	43
Isomeric 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
Monoisotopic Mass	627.46449336
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	142 Ų