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Also known as: Isepamicin sulfate, 67814-76-0, Hapa-b sulfate, Sch 21420 sulfate, (2s)-3-amino-n-[(1r,2s,3s,4r,5s)-5-amino-4-[(2r,3r,4s,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2r,3r,4r,5r)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide;sulfate, 1-n-(s-3-amino-2-hydroxypropionyl)-gentamicin b sulfate

Molecular Formula

C₂₂H₄₃N₅O₁₆S-₂

Molecular Weight

665.7 g/mol

InChI Key

DDXRHRXGIWOVDQ-MGAUJLSLSA-L

1 2D Structure

Isepamicin Sulfate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide;sulfate

2.1.2 InChI

InChI=1S/C22H43N5O12.H2O4S/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21;1-5(2,3)4/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34);(H2,1,2,3,4)/p-2/t7-,8+,9-,10+,11+,12-,13+,14-,15+,16+,17-,18+,20+,21+,22-;/m0./s1

2.1.3 InChI Key

DDXRHRXGIWOVDQ-MGAUJLSLSA-L

2.1.4 Canonical SMILES

CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)O)N)NC(=O)C(CN)O)O.[O-]S(=O)(=O)[O-]

2.1.5 Isomeric SMILES

C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N)NC(=O)[C@H](CN)O)O.[O-]S(=O)(=O)[O-]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Hapa-b

2. Ispalline

3. Isepamicin

4. Isepamicin Disulfate

5. Isepamicin Monosulfate

6. Isepamicin Sulfate

7. N-(s-3-amino-2-hydroxypropionyl)gentamicin

8. Sch 21420

9. Sch-21420

2.2.2 Depositor-Supplied Synonyms

1. Isepamicin Sulfate

2. 67814-76-0

3. Hapa-b Sulfate

4. Sch 21420 Sulfate

5. (2s)-3-amino-n-[(1r,2s,3s,4r,5s)-5-amino-4-[(2r,3r,4s,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2r,3r,4r,5r)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide;sulfate

6. 1-n-(s-3-amino-2-hydroxypropionyl)-gentamicin B Sulfate

7. D-streptamine, O-6-amino-6-deoxy-alpha-d-glucopyranosyl-(1-4)-o-(3-deoxy-4-c-methyl-3-(methylamino)-beta-l-arabinopyranosyl-(1-6))-n(sup 1)-(3-amino-2-hydroxy-1-oxopropyl)-2-deoxy-, (s)-, Sulfate (salt)

8. (s)-y-1-oxopropyl)-2-deoxysulfate(salt)

9. A915464

10. 3-amino-n-[(1r,2s,3s,4r,5s)-5-amino-4-[(2r,3r,4s,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2r,3r,4r,5r)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide;sulfuric Acid

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₄₃N₅O₁₆S-₂
Molecular Weight	665.7 g/mol
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	9
Exact Mass	665.24255147 g/mol
Monoisotopic Mass	665.24255147 g/mol
Topological Polar Surface Area	386 Å²
Heavy Atom Count	44
Formal Charge	-2
Complexity	880
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	2