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Antibiotic TAN-592B

CAT: 0804-HY-128488Size: 1 EachDry Ice: NoHazardous: No
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Description
Antibiotic TAN-592B is an antibiotic against infectious disease caused by bacteria[1].
CAS Number
99685-75-3
UNSPSC
12352005
Target
Antibiotic; Bacterial
Type
Natural Products
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/antibiotic-tan-592b.html
Solubility
10 mM in DMSO
Smiles
O=C1[C@](NC(CCCC(C(O)=O)N)=O)([C@@H]2N1C(C(O)=O)=C(CS2)COC(CC([C@H](CCCNC(N)=N)N[C@H]([C@H](C([C@H](CO)N)=O)O)C(N)=O)O)=O)NC=O.Cl
Molecular Formula
C29H47ClN10O14S
Molecular Weight
827.26
References & Citations
[1]Setsuo Harada, et al. Cephem compounds and their production. US4667027A.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Antibiotic tan-592B
CAS Number99685-75-3
PubChem CID5746675
IUPAC Name(6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[[(4S)-4-[[(2R,3R,5S)-1,5-diamino-3,6-dihydroxy-1,4-dioxohexan-2-yl]amino]-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
Molecular FormulaC29H47ClN10O14S
Molecular Weight827.3
Topological Polar Surface Area454
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count19
Rotatable Bond Count25
Heavy Atom Count55
Formal Charge0
Complexity1510
SMILES
C1C(=C(N2[C@H](S1)[C@@](C2=O)(NC=O)NC(=O)CCCC(C(=O)O)N)C(=O)O)COC(=O)CC([C@H](CCCN=C(N)N)N[C@H]([C@H](C(=O)[C@H](CO)N)O)C(=O)N)O.Cl
InChI
InChI=1S/C29H46N10O14S.ClH/c30-13(24(48)49)3-1-5-17(43)38-29(36-11-41)26(52)39-20(25(50)51)12(10-54-27(29)39)9-53-18(44)7-16(42)15(4-2-6-35-28(33)34)37-19(23(32)47)22(46)21(45)14(31)8-40;/h11,13-16,19,22,27,37,40,42,46H,1-10,30-31H2,(H2,32,47)(H,36,41)(H,38,43)(H,48,49)(H,50,51)(H4,33,34,35);1H/t13?,14-,15-,16?,19+,22+,27+,29-;/m0./s1
InChIKey
FQWMHKOCOXEZJI-FROSJRLKSA-N
Chemical Structure
2D Structure
2D structure of Antibiotic tan-592B
CAS: 99685-75-3
CID: 5746675
Formula: C29H47ClN10O14S
MW: 827.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight827.3
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count19
Rotatable Bond Count25
Exact Mass826.2682451
Monoisotopic Mass826.2682451
Topological Polar Surface Area454 Ų
Heavy Atom Count55
Formal Charge0
Complexity1510
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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