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N-Demethylerythromycin A (Standard)

CAT: 0804-HY-128459RSize: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-128459RSize:1 Each
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Description
N-Demethylerythromycin A (Standard) is the analytical standard of N-Demethylerythromycin A. This product is intended for research and analytical applications. N-Demethylerythromycin A is a metabolite of Erythromycin A. Erythromycin A is an antibiotic[1].
CAS Number
992-62-1
UNSPSC
12352005
Target
Drug Metabolite; Reference Standards
Type
Reference Standards
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/n-demethylerythromycin-a-standard.html
Smiles
C[C@@H]([C@@H]([C@H](C(O[C@@H]([C@@](O)([C@@H]([C@H](C([C@@H](C[C@]1(O)C)C)=O)C)O)C)CC)=O)C)O[C@H]2C[C@](C)([C@H]([C@@H](O2)C)O)OC)[C@H]1O[C@H]3[C@@H]([C@H](C[C@H](O3)C)NC)O
Molecular Formula
C36H65NO13
Molecular Weight
719.90
References & Citations
[1]Kibwage IO, et al. Thin-layer chromatographic study of the metabolites of erythromycins in the Wistar rat. J Chromatogr. 1988 Dec 29;434 (1) :177-86.|[2]Kibwage IO, et al. Thin-layer chromatographic study of the metabolites of erythromycins in the Wistar rat. J Chromatogr. 1988 Dec 29;434 (1) :177-86.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

N-Demethylerythromycin A
CAS Number992-62-1
PubChem CID10010092
IUPAC Name(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
Molecular FormulaC36H65NO13
Molecular Weight719.9
XLogP2.2
Topological Polar Surface Area203
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count50
Formal Charge0
Complexity1150
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)NC)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C36H65NO13/c1-13-24-36(10,44)29(40)19(4)26(38)17(2)15-34(8,43)31(50-33-27(39)23(37-11)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-35(9,45-12)30(41)22(7)47-25/h17-25,27-31,33,37,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1
InChIKey
TXOOBKBDBNRQCF-QNPWSHAKSA-N
Chemical Structure
2D Structure
2D structure of N-Demethylerythromycin A
CAS: 992-62-1
CID: 10010092
Formula: C36H65NO13
MW: 719.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight719.9
XLogP32.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass719.44559113
Monoisotopic Mass719.44559113
Topological Polar Surface Area203 Ų
Heavy Atom Count50
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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