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Doxycycline

CAT: 0127-BUP17209-06Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-BUP17209-06Size:1 g
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CAS Number
564-25-0
Synonyms
Vibramycin, Doxiciclina, Doxytetracycline, Doxycyclinum
Purity
=95%
Smiles
[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O

Chemical Information

4-(Dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid

Doxycycline (internal use) can cause developmental toxicity according to state or federal government labeling requirements.

CAS Number564-25-0
PubChem CID54671203
IUPAC Name(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Molecular FormulaC22H24N2O8
Molecular Weight444.4
XLogP-0.7
Topological Polar Surface Area182
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Heavy Atom Count32
Formal Charge0
Complexity956
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)N(C)C)O
InChI
InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1
InChIKey
SGKRLCUYIXIAHR-AKNGSSGZSA-N
Chemical Structure
2D Structure
2D structure of 4-(Dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid
CAS: 564-25-0
CID: 54671203
Formula: C22H24N2O8
MW: 444.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.4
XLogP3-0.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Exact Mass444.15326573
Monoisotopic Mass444.15326573
Topological Polar Surface Area182 Ų
Heavy Atom Count32
Formal Charge0
Complexity956
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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BA1003-100Doxycycline

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