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Penta-N-Boc Tobramycin

CAT: 0572-TRC-P274345-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P274345-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
172950-21-9
Synonyms
O-3-Deoxy-3-[[(1,1-dimethylethoxy)carbonyl]amino]-α-D-glucopyranosyl-(1→6)-O-[2,3,6-trideoxy-2,6-bis[[(1,1-dimethylethoxy)carbonyl]amino]-α-D-ribo-hexopyranosyl-(1→4)]-2-deoxy-N1,N3-bis[(1,1-dimethylethoxy)carbonyl]-D-streptamine; O-3-Deoxy-3-[[(1,1-dimethylethoxy)carbonyl]amino]-α-D-glucopyranosyl-(1→6)-O-[2,3,6-trideoxy-2,6-bis[[(1,1-dimethylethoxy)carbonyl]amino]-α-D-ribo-hexopyranosyl-(1→4)]-2-deoxy-N,N'-bis[(1,1-dimethylethoxy)carbonyl]-D-streptamine;
Hazard Statement
No Data Available
Smiles
CC(C)(C)OC(N[C@@H](C[C@H]([C@@H]([C@H]1O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)NC(OC(C)(C)C)=O)O)NC(OC(C)(C)C)=O)[C@H]1O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CNC(OC(C)(C)C)=O)O)NC(OC(C)(C)C)=O)=O
Molecular Formula
C43H77N5O19
Molecular Weight
968.09
InChI
InChI=1S/C43H77N5O19/c1-39(2,3)63-34(54)44-18-24-23(50)17-22(47-37(57)66-42(10,11)12)32(59-24)61-30-20(45-35(55)64-40(4,5)6)16-21(46-36(56)65-41(7,8)9)31(29(30)53)62-33-28(52)26(27(51)25(19-49)60-33)48-38(58)67-43(13,14)15/h20-33,49-53H,16-19H2,1-15H3,(H,44,54)(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t20-,21+,22+,23-,24+,25+,26-,27+,28+,29-,30+,31-,32+,33+/m0/s1
Additionnal Information
IUPAC name: di-tert-butyl ((1S,3R,4S,5S,6R)-4-(((2S,3R,4S,5S,6R)-4-((tert-butoxycarbonyl)amino)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-(((2R,3R,5S,6R)-3-((tert-butoxycarbonyl)amino)-6-(((tert-butoxycarbonyl)amino)methyl)-5-hydroxytetrahydro-2H-pyran-2-yl)oxy)-5-hydroxycyclohexane-1,3-diyl)dicarbamate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Penta-N-Boc Tobramycin
CAS Number172950-21-9
PubChem CID101142612
IUPAC Nametert-butyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2S,3R,4S,6R)-2-hydroxy-3-[(2R,3R,5S,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate
Molecular FormulaC43H77N5O19
Molecular Weight968.1
XLogP2
Topological Polar Surface Area330
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count19
Rotatable Bond Count21
Heavy Atom Count67
Formal Charge0
Complexity1670
SMILES
CC(C)(C)OC(=O)NC[C@@H]1[C@H](C[C@H]([C@H](O1)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)CO)O)NC(=O)OC(C)(C)C)O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C43H77N5O19/c1-39(2,3)63-34(54)44-18-24-23(50)17-22(47-37(57)66-42(10,11)12)32(59-24)61-30-20(45-35(55)64-40(4,5)6)16-21(46-36(56)65-41(7,8)9)31(29(30)53)62-33-28(52)26(27(51)25(19-49)60-33)48-38(58)67-43(13,14)15/h20-33,49-53H,16-19H2,1-15H3,(H,44,54)(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t20-,21+,22+,23-,24+,25+,26-,27+,28+,29-,30+,31-,32+,33+/m0/s1
InChIKey
IDFPRIXVHLSNPK-SZMPLKKNSA-N
Chemical Structure
2D Structure
2D structure of Penta-N-Boc Tobramycin
CAS: 172950-21-9
CID: 101142612
Formula: C43H77N5O19
MW: 968.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight968.1
XLogP32
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count19
Rotatable Bond Count21
Exact Mass967.52127524
Monoisotopic Mass967.52127524
Topological Polar Surface Area330 Ų
Heavy Atom Count67
Formal Charge0
Complexity1670
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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