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Chitooctaose octahydrochloride

CAT: 0926-OC28988-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-OC28988-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
127171-90-8
Synonyms
Chitosan octamer
Smiles
Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.NC1C (O) OC (CO) C (OC2OC (CO) C (OC3OC (CO) C (OC4OC (CO) C (OC5OC (CO) C (OC6OC (CO) C (OC7OC (CO) C (OC8OC (CO) C (O) C (O) C8N) C (O) C7N) C (O) C6N) C (O) C5N) C (O) C4N) C (O) C3N) C (O) C2N) C1O
Molecular Formula
C48H90N8O33• (HCl) 8
Molecular Weight
1,598.95 g/mol
Controlled
No

Chemical Information

Chitosan octamer
CAS Number127171-90-8
PubChem CID172642620
IUPAC Name5-amino-6-[5-amino-6-[5-amino-6-[5-amino-6-[5-amino-6-[5-amino-6-[5-amino-6-[5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;octahydrochloride
Molecular FormulaC48H98Cl8N8O33
Molecular Weight1598.9
Topological Polar Surface Area711
Hydrogen Bond Donor Count34
Hydrogen Bond Acceptor Count41
Rotatable Bond Count22
Heavy Atom Count97
Formal Charge0
Complexity2170
SMILES
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)OC3C(OC(C(C3O)N)OC4C(OC(C(C4O)N)OC5C(OC(C(C5O)N)OC6C(OC(C(C6O)N)OC7C(OC(C(C7O)N)OC8C(OC(C(C8O)N)O)CO)CO)CO)CO)CO)CO)CO)N)O)O)O.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl
InChI
InChI=1S/C48H90N8O33.8ClH/c49-17-27(67)34(10(2-58)75-41(17)74)83-43-19(51)29(69)36(12(4-60)77-43)85-45-21(53)31(71)38(14(6-62)79-45)87-47-23(55)33(73)40(16(8-64)81-47)89-48-24(56)32(72)39(15(7-63)82-48)88-46-22(54)30(70)37(13(5-61)80-46)86-44-20(52)28(68)35(11(3-59)78-44)84-42-18(50)26(66)25(65)9(1-57)76-42;;;;;;;;/h9-48,57-74H,1-8,49-56H2;8*1H
InChIKey
JVRHLXPOPPSEIM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Chitosan octamer
CAS: 127171-90-8
CID: 172642620
Formula: C48H98Cl8N8O33
MW: 1598.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1598.9
Hydrogen Bond Donor Count34
Hydrogen Bond Acceptor Count41
Rotatable Bond Count22
Exact Mass1598.368549
Monoisotopic Mass1594.374449
Topological Polar Surface Area711 Ų
Heavy Atom Count97
Formal Charge0
Complexity2170
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count40
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count9
Compound Is CanonicalizedYes

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