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Tigecycline (hydrate)

CAT: 0804-HY-B0117D-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B0117D-01Size:5 mg
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Description
Tigecycline (GAR-936) hydrate is a broad-spectrum glycylcycline antibiotic. The mean inhibitory concentration (MIC) of Tigecycline hydrate for E. coli (MG1655 strain) is approximately 125 ng/mL[1]. MIC50 and MIC90 are 1 and 2 mg/L for Acinetobacter baumannii (A. baumannii), respectively[2].
CAS Number
1229002-07-6
Product Name Alternative
GAR-936 (hydrate)
UNSPSC
12352005
Hazard Statement
H317, H318, H360, H410
Target
Antibiotic; Autophagy; Bacterial
Type
Reference compound
Related Pathways
Anti-infection; Autophagy
Applications
Cancer-programmed cell death
Field of Research
Cancer; Infection
Assay Protocol
https://www.medchemexpress.com/tigecycline-hydrate.html
Purity
99.51
Solubility
10 mM in DMSO
Smiles
O=C(C(C1=O)=C(O)[C@@H](N(C)C)[C@]2([H])C[C@]3([H])CC4=C(C(C3=C(O)[C@@]21O)=O)C(O)=C(NC(CNC(C)(C)C)=O)C=C4N(C)C)N.O.[x]
Molecular Formula
C29H39N5O8.xH2O
Precautions
H317, H318, H360, H410
References & Citations
[1]Jitkova Y, et al. A novel formulation of tigecycline has enhanced stability and sustained antibacterial and antileukemic activity. PLoS One. 2014 May 28;9 (5) :e95281.|[2]Falagas ME, et al. Activity of TP-6076 against carbapenem-resistant Acinetobacter baumannii isolates collected from inpatients in Greek hospitals. Int J Antimicrob Agents. 2018 Aug;52 (2) :269-271.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Launched

Chemical Information

Tigecycline hydrate
CAS Number1229002-07-6
PubChem CID71312020
IUPAC Name(4S,4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate
Molecular FormulaC29H41N5O9
Molecular Weight603.7
Topological Polar Surface Area207
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count43
Formal Charge0
Complexity1240
SMILES
CC(C)(C)NCC(=O)NC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C.O
InChI
InChI=1S/C29H39N5O8.H2O/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36;/h10,12,14,21,31,36-37,40,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35);1H2/t12-,14-,21-,29-;/m0./s1
InChIKey
SUGZODNQTKYJAW-KXLOKULZSA-N
Chemical Structure
2D Structure
2D structure of Tigecycline hydrate
CAS: 1229002-07-6
CID: 71312020
Formula: C29H41N5O9
MW: 603.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight603.7
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass603.29042790
Monoisotopic Mass603.29042790
Topological Polar Surface Area207 Ų
Heavy Atom Count43
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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