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9 (E) -Erythromycin A oxime

CAT: 0804-HY-Z8447-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-Z8447-01Size:1 mg
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Description
(9E) -Erythromycin A oxime is a metabolite of Roxithromycin. Roxithromycin is a semi-synthetic macrolide antibiotic.
CAS Number
111321-02-9
UNSPSC
12352005
Hazard Statement
H401, H411
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/9-e-erythromycin-a-oxime.html
Purity
96.35
Smiles
C[C@@H]([C@@H]1O[C@H]2C[C@]([C@@H](O)[C@H](C)O2)(OC)C)[C@@H](O[C@H]3[C@H](O)[C@@H](N(C)C)C[C@@H](C)O3)[C@](C[C@@H](C)/C([C@H](C)[C@@H](O)[C@]([C@@H](CC)OC([C@@H]1C)=O)(C)O)=N\O)(C)O
Molecular Formula
C37H68N2O13
Molecular Weight
748.94
Precautions
H401, H411
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

See also: Erythromycin A Oxime (annotation moved to) ... View More ...

CAS Number111321-02-9
PubChem CID6537896
IUPAC Name(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Molecular FormulaC37H68N2O13
Molecular Weight748.9
XLogP3
Topological Polar Surface Area209
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Heavy Atom Count52
Formal Charge0
Complexity1210
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/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)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27+/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
InChIKey
KYTWXIARANQMCA-ZTILBQITSA-N
Chemical Structure
2D Structure
2D structure of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CAS: 111321-02-9
CID: 6537896
Formula: C37H68N2O13
MW: 748.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight748.9
XLogP33
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Exact Mass748.47214023
Monoisotopic Mass748.47214023
Topological Polar Surface Area209 Ų
Heavy Atom Count52
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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