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4-epi Minocycline

CAT: 0013-GTR19232232Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19232232Size:1 mg
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Description
4-epiMinocycline is a key degradation product and impurity of minocycline, a long-acting tetracycline antibiotic. This compound is utilized in research to study antibiotic stability and degradation pathways, as well as the neuroprotective and anti-inflammatory mechanisms associated with tetracycline derivatives in experimental models.
CAS Number
43168-51-0
Field of Research
Metabolism Research, Pharmacology & Drug Discovery; Cell Biology
Smiles
CN (C) C1C2CC3CC4=C (C=CC (O) =C4C (=O) C3=C (O) C2 (O) C (=O) C (C (N) =O) C1=O) N (C) C
Molecular Formula
C23H27N3O7
Molecular Weight
457.483
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-Epiminocycline
CAS Number43168-51-0
PubChem CID54749602
IUPAC Name(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Molecular FormulaC23H27N3O7
Molecular Weight457.5
XLogP-0.6
Topological Polar Surface Area165
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity971
SMILES
CN(C)[C@@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C
InChI
InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17+,23-/m0/s1
InChIKey
FFTVPQUHLQBXQZ-MJPDVNATSA-N
Chemical Structure
2D Structure
2D structure of 4-Epiminocycline
CAS: 43168-51-0
CID: 54749602
Formula: C23H27N3O7
MW: 457.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.5
XLogP3-0.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass457.18490021
Monoisotopic Mass457.18490021
Topological Polar Surface Area165 Ų
Heavy Atom Count33
Formal Charge0
Complexity971
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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