Roxithromycin

CAT: 0926-AR27766-01Size: 10 gDry Ice: NoHazardous: No

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CAT#:0926-AR27766-01Size:10 g

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CAS Number

80214-83-1

Synonyms

(9E) -9-[O-[ (2-Methoxyethoxy) methyl]oxime] erythromycin; Assoral; Brilid

MDL Number

MFCD00214389

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

Molecular Formula

C41H76N2O15

Molecular Weight

837.05 g/mol

Controlled

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 Number	80214-83-1
PubChem CID	6915744
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 Formula	C41H76N2O15
Molecular Weight	837.0
XLogP	3.1
Topological Polar Surface Area	217
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	13
Heavy Atom Count	58
Formal Charge	0
Complexity	1310

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

CAS: 80214-83-1

CID: 6915744

Formula: C41H76N2O15

MW: 837.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	837.0
XLogP3	3.1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	13
Exact Mass	836.52456972
Monoisotopic Mass	836.52456972
Topological Polar Surface Area	217 Å²
Heavy Atom Count	58
Formal Charge	0
Complexity	1310
Isotope Atom Count	0
Defined Atom Stereocenter Count	18
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
B2024-50	Roxithromycin

Roxithromycin

Chemical Information

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