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Roxithromycin

CAT: 0607-B2024-1000Size: 1 gDry Ice: NoHazardous: No
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CAT#:0607-B2024-1000Size:1 g
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Description
semi-synthetic macrolide antibiotic
CAS Number
80214-83-1
Field of Research
Lab Reagents Antibiotics
Purity
0.98
Form
A solid
Solubility
≥27.75 mg/mL in DMSO; insoluble in H2O; ≥44.9 mg/mL in EtOH
Smiles
CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
Molecular Formula
C41H76N2O15
Molecular Weight
837.06727
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Roxithromycin

Roxithromycin is semisynthetic derivative of erythromycin A. It has a role as an antibacterial drug. It is a macrolide, an erythromycin derivative and a semisynthetic derivative. It is functionally related to an erythromycin A.

CAS Number80214-83-1
PubChem CID6915744
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-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Molecular FormulaC41H76N2O15
Molecular Weight837.0
XLogP3.1
Topological Polar Surface Area217
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count13
Heavy Atom Count58
Formal Charge0
Complexity1310
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[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/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
InChIKey
RXZBMPWDPOLZGW-XMRMVWPWSA-N
Chemical Structure
2D Structure
2D structure of Roxithromycin
CAS: 80214-83-1
CID: 6915744
Formula: C41H76N2O15
MW: 837.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight837.0
XLogP33.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count13
Exact Mass836.52456972
Monoisotopic Mass836.52456972
Topological Polar Surface Area217 Ų
Heavy Atom Count58
Formal Charge0
Complexity1310
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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CatalogName
020756Roxithromycin

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