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Doxycycline Hyclate Impurity 10

CAT: 1299-RM-D152510-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D152510-01Size:10 mg
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CAS Number
86271-83-2
Synonyms
(4S,4aR,5S,5aR,6R,12aS) -3,5,10,12,12a-pentahydroxy-6-methyl-4- (methylamino) -1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Molecular Formula
C21H22N2O8
Molecular Weight
430.41
Target Alternative Name
Doxycycline Hyclate
Product Name Synonym
(4S,4aR,5S,5aR,6R,12aS) -3,5,10,12,12a-pentahydroxy-6-methyl-4- (methylamino) -1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

Chemical Information

N-Desmethyl Doxycycline
CAS Number86271-83-2
PubChem CID54692977
IUPAC Name(4S,4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Molecular FormulaC21H22N2O8
Molecular Weight430.4
XLogP-1.1
Topological Polar Surface Area190
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Heavy Atom Count31
Formal Charge0
Complexity926
SMILES
C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)NC)O
InChI
InChI=1S/C21H22N2O8/c1-6-7-4-3-5-8(24)10(7)15(25)11-9(6)16(26)13-14(23-2)17(27)12(20(22)30)19(29)21(13,31)18(11)28/h3-6,9,13-14,16,23-26,29,31H,1-2H3,(H2,22,30)/t6-,9+,13+,14-,16-,21-/m0/s1
InChIKey
RNNLTLVVHHDBRY-BTGWETQASA-N
Chemical Structure
2D Structure
2D structure of N-Desmethyl Doxycycline
CAS: 86271-83-2
CID: 54692977
Formula: C21H22N2O8
MW: 430.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.4
XLogP3-1.1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Exact Mass430.13761566
Monoisotopic Mass430.13761566
Topological Polar Surface Area190 Ų
Heavy Atom Count31
Formal Charge0
Complexity926
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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