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Isepamicin Impurity 4

CAT: 1596-AR-I04050-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I04050-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
328072-92-0
Synonyms
(2S,2'S) -N, N'- ((1R,3S,4R,5R,6S) -4- (((2R,3R,4S,5S,6R) -6- (aminomethyl) -3,4,5-trihydroxytetrahydro-2H-pyran-2-yl) oxy) -6- (((2R,3R,4R,5R) -3,5-dihydroxy-5-methyl-4- (methylamino) tetrahydro-2H-pyran-2-yl) oxy) -5-hydroxycyclohexane-1,3-diyl) bis (3-amino-2-hydroxypropanamide)
Molecular Formula
C25H48N6O14
Molecular Weight
656.69
API Name
Isepamicin

Chemical Information

Isepamicin Impurity 2
CAS Number328072-92-0
PubChem CID101093053
IUPAC Name(2S)-3-amino-N-[(1S,2R,3R,4S,5R)-5-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-2-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
Molecular FormulaC25H48N6O14
Molecular Weight656.7
XLogP-7.7
Topological Polar Surface Area347
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count18
Rotatable Bond Count12
Heavy Atom Count45
Formal Charge0
Complexity989
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)NC(=O)[C@H](CN)O)NC(=O)[C@H](CN)O)O
InChI
InChI=1S/C25H48N6O14/c1-25(41)7-42-23(17(38)20(25)29-2)44-18-8(30-21(39)10(32)4-26)3-9(31-22(40)11(33)5-27)19(16(18)37)45-24-15(36)14(35)13(34)12(6-28)43-24/h8-20,23-24,29,32-38,41H,3-7,26-28H2,1-2H3,(H,30,39)(H,31,40)/t8-,9+,10+,11+,12-,13-,14+,15-,16-,17-,18+,19-,20-,23-,24-,25+/m1/s1
InChIKey
VMYAPEWBOYQBLS-QQJXUQSKSA-N
Chemical Structure
2D Structure
2D structure of Isepamicin Impurity 2
CAS: 328072-92-0
CID: 101093053
Formula: C25H48N6O14
MW: 656.7
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight656.7
XLogP3-7.7
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count18
Rotatable Bond Count12
Exact Mass656.32285023
Monoisotopic Mass656.32285023
Topological Polar Surface Area347 Ų
Heavy Atom Count45
Formal Charge0
Complexity989
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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