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Decladinose roxithromycin

CAT: 0926-ID106420-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-ID106420-03Size:5 mg
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CAS Number
214902-82-6
Synonyms
Roxithromycin impurity B; (9E) -3-O-De (2,6-dideoxy-3-C-methyl-3-O-methyl-?-L-ribo-hexopyranosyl) erythromycin9-[O-[ (2-methoxyethoxy) met hyl]oxime]
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) O[C@H]2[C@@H] ([C@H] (C[C@H] (O2) C) N (C) C) O) (C) O) C) C) O) (C) O
Molecular Formula
C33H62N2O12
Molecular Weight
678.85 g/mol
Controlled
No

Chemical Information

Decladinose Roxithromycin (Roxithromycin Impurity B)
CAS Number214902-82-6
PubChem CID21579398
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-4,7,12,13-tetrahydroxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Molecular FormulaC33H62N2O12
Molecular Weight678.9
XLogP2.5
Topological Polar Surface Area189
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count10
Heavy Atom Count47
Formal Charge0
Complexity1000
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)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C33H62N2O12/c1-12-24-33(8,41)28(38)20(4)25(34-44-17-43-14-13-42-11)18(2)16-32(7,40)29(21(5)26(36)22(6)30(39)46-24)47-31-27(37)23(35(9)10)15-19(3)45-31/h18-24,26-29,31,36-38,40-41H,12-17H2,1-11H3/b34-25+/t18-,19-,20+,21+,22-,23+,24-,26+,27-,28-,29-,31+,32-,33-/m1/s1
InChIKey
BNZRPTCUAOMSSH-MDOVVVHDSA-N
Chemical Structure
2D Structure
2D structure of Decladinose Roxithromycin (Roxithromycin Impurity B)
CAS: 214902-82-6
CID: 21579398
Formula: C33H62N2O12
MW: 678.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight678.9
XLogP32.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count10
Exact Mass678.43027542
Monoisotopic Mass678.43027542
Topological Polar Surface Area189 Ų
Heavy Atom Count47
Formal Charge0
Complexity1000
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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