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(1E,13E) Tilmicosin-d3

CAT: 0931-TMIJ-0520-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TMIJ-0520-01Size:1 mg
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CAS Number
2714486-61-8
Bioactivity
(1E,13E) Tilmicosin-d3 is a deuterated compound of Tilmicosin. Tilmicosin has a CAS number of 108050-54-0. Tilmicosin is a macrolide antibiotic. It is used in veterinary medicine for the treatment of bovine respiratory disease and ovine respiratory disease associated with Mannheimia haemolytica.
Smiles
O1[C@H](CC)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)C=C(C)C=CC(=O)[C@H](C)C[C@H](CCN2C[C@H](C)C[C@H](C)C2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C([2H])([2H])[2H])[C@H]2O)[C@@H](C)[C@H](O)CC1=O
Molecular Formula
C46H77D3N2O13
Molecular Weight
872.15
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CAS Number2714486-61-8
PubChem CID171042810
IUPAC Name(4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
Molecular FormulaC46H80N2O13
Molecular Weight872.1
XLogP3.6
Topological Polar Surface Area186
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count12
Heavy Atom Count61
Formal Charge0
Complexity1420
SMILES
[2H]C([2H])([2H])N(C)[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H]([C@@H](CC(=O)O[C@@H]([C@H](\C=C(/C=C\C(=O)[C@@H](C[C@@H]2CCN3C[C@@H](C[C@@H](C3)C)C)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC)CC)O)C)C)O
InChI
InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14-,25-19-/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1/i9D3
InChIKey
JTSDBFGMPLKDCD-TVSREUSWSA-N
Chemical Structure
2D Structure
2D structure of (4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CAS: 2714486-61-8
CID: 171042810
Formula: C46H80N2O13
MW: 872.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight872.1
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count12
Exact Mass871.58487085
Monoisotopic Mass871.58487085
Topological Polar Surface Area186 Ų
Heavy Atom Count61
Formal Charge0
Complexity1420
Isotope Atom Count3
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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