Bekanamycin

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Also known as: Schembl18763323, Zinc77301567, Akos025311217, Ac-24197, As-11034, 696k768

Molecular Formula

C₁₈H₃₇N₅O₁₀

Molecular Weight

483.5 g/mol

InChI Key

SKKLOUVUUNMCJE-BNWSHAKYSA-N

1 2D Structure

Bekanamycin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol

2.1.2 InChI

InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14-,15+,16-,17-,18-/m1/s1

2.1.3 InChI Key

SKKLOUVUUNMCJE-BNWSHAKYSA-N

2.1.4 Canonical SMILES

C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)N)N

2.1.5 Isomeric SMILES

C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl18763323

2. Zinc77301567

3. Akos025311217

4. Ac-24197

5. As-11034

6. 696k768

7. (2r,3s,4r,5r,6r)-5-amino-2-(aminomethyl)-6-((1s,2r,3r,4s,6r)-4,6-diamino-3-((2s,3r,4s,5s,6r)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)-2-hydroxycyclohexyloxy)tetrahydro-2h-pyran-3,4-diol

2.3 Create Date

2013-05-09

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₃₇N₅O₁₀
Molecular Weight	483.5 g/mol
XLogP3	-7.2
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	6
Exact Mass	483.25404239 g/mol
Monoisotopic Mass	483.25404239 g/mol
Topological Polar Surface Area	288 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	639
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1