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Chlortetracycline EP Impurity A

CAT: 1299-RM-C182201-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C182201-01Size:10 mg
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CAS Number
14297-93-9
Synonyms
(4R,4aS,5aS,6S,12aS) -7-chloro-4- (dimethylamino) -3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Molecular Formula
C22H23ClN2O8
Molecular Weight
478.88
Target Alternative Name
Chlortetracycline

Chemical Information

4-Epichlortetracycline
CAS Number14297-93-9
PubChem CID54678407
IUPAC Name(4R,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Molecular FormulaC22H23ClN2O8
Molecular Weight478.9
XLogP-1.3
Topological Polar Surface Area182
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity1010
SMILES
C[C@@]1([C@H]2C[C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O
InChI
InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15+,21-,22-/m0/s1
InChIKey
DHPRQBPJLMKORJ-XRZQSNOTSA-N
Chemical Structure
2D Structure
2D structure of 4-Epichlortetracycline
CAS: 14297-93-9
CID: 54678407
Formula: C22H23ClN2O8
MW: 478.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.9
XLogP3-1.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Exact Mass478.1142934
Monoisotopic Mass478.1142934
Topological Polar Surface Area182 Ų
Heavy Atom Count33
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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