Tigecycline hydrochloride

CAT: 0607-B1219-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0607-B1219-50Size:50 mg

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Description

First-in-class, broad spectrum antibiotic

CAS Number

197654-04-9

Product Name Alternative

(4S,4aS,5aR,12aS)-9-((Z)-(2-(tert-butylamino)-1-hydroxyethylidene)amino)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carbimidic acid hydrochloride

Field of Research

Microbiology & Virology Antibiotic

Purity

0.98

Solubility

Soluble in DMSO

Smiles

CC(C)(NC/C(O)=N/C1=CC(N(C)C)=C(C2=C1O)C[C@@](C(C2=O)=C(O)[C@@]34O)([H])C[C@@]3([H])[C@@](N(C)C)([H])C(O)=C(C(O)=N)C4=O)C.Cl

Molecular Formula

C29H40ClN5O8

Molecular Weight

622.11

Shipping Conditions

Blue ice

Storage Conditions

Store at -20°C.

Chemical Information

Tigecycline hydrochloride

CAS Number	197654-04-9
PubChem CID	54749425
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;hydrochloride
Molecular Formula	C29H40ClN5O8
Molecular Weight	622.1
Topological Polar Surface Area	206
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Heavy Atom Count	43
Formal Charge	0
Complexity	1240

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.Cl

InChI

InChI=1S/C29H39N5O8.ClH/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);1H/t12-,14-,21-,29-;/m0./s1

InChIKey

FHFADVHACRVXAT-KXLOKULZSA-N

Chemical Structure

2D Structure

CAS: 197654-04-9

CID: 54749425

Formula: C29H40ClN5O8

MW: 622.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	622.1
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	621.2565409
Monoisotopic Mass	621.2565409
Topological Polar Surface Area	206 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1240
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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Tigecycline hydrochloride

Chemical Information

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