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9-tert-Butyldoxycycline

CAT: 0013-GTR19250332-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19250332-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
9-tert-Butyldoxycycline is a research chemical functioning as a Tet-On system ligand and an immunomodulator. It shifts polymorphonuclear neutrophil polarization, demonstrating efficacy in mitigating inflammation in models of ischemia-reperfusion injury, applicable for in vivo and in vitro gene regulation and immunology studies.
CAS Number
233585-94-9
Field of Research
Infectious Disease & Virology, Signal Transduction
Smiles
O[C@]12[C@] ([C@H] (N (C) C) C (O) =C (C (N) =O) C1=O) ([C@@H] (O) [C@]3 (C (=C2O) C (=O) C=4C ([C@@H]3C) =CC=C (C (C) (C) C) C4O) [H]) [H]
Molecular Formula
C26H32N2O8
Molecular Weight
500.541
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(4S,4aR,5S,5aR,6R,12aS)-4-(Dimethylamino)-9-(1,1-dimethylethyl)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide
CAS Number233585-94-9
PubChem CID54714332
IUPAC Name(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Molecular FormulaC26H32N2O8
Molecular Weight500.5
XLogP1
Topological Polar Surface Area182
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count36
Formal Charge0
Complexity1070
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)C(C)(C)C)O)O)O)C(=O)N)N(C)C)O
InChI
InChI=1S/C26H32N2O8/c1-9-10-7-8-11(25(2,3)4)18(29)13(10)19(30)14-12(9)20(31)16-17(28(5)6)21(32)15(24(27)35)23(34)26(16,36)22(14)33/h7-9,12,16-17,20,29-31,34,36H,1-6H3,(H2,27,35)/t9-,12+,16+,17-,20-,26-/m0/s1
InChIKey
IGRUGLWWCNYLFE-LDJCAIMCSA-N
Chemical Structure
2D Structure
2D structure of (4S,4aR,5S,5aR,6R,12aS)-4-(Dimethylamino)-9-(1,1-dimethylethyl)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide
CAS: 233585-94-9
CID: 54714332
Formula: C26H32N2O8
MW: 500.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight500.5
XLogP31
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass500.21586598
Monoisotopic Mass500.21586598
Topological Polar Surface Area182 Ų
Heavy Atom Count36
Formal Charge0
Complexity1070
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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Alternative Products

CatalogName
HY-1707479-tert-Butyldoxycycline
HY-170747A-019-tert-Butyldoxycycline (hydrochloride)
OR1012120-019- (Tert-Butoxy) -9-Oxononanoic Acid
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OR1052440-01Tert-Butyl 9-hydroxynonanoate
T206450-01Tert-Butyl (9-aminononyl) carbamate
OR1034619-01Tert-Butyl (9-bromononyl) carbamate
OR1058752-01Tert-Butyl (9-oxononyl) carbamate
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