Deacetylcephaloglycin
PubChem CID
192789
Structure
Molecular Formula
Synonyms
- Deacetylcephaloglycin
- 3890-34-4
- (6r,7r)-7-{[amino(phenyl)acetyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- (6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- (6R-(6alpha,7beta(R*)))-7-((Aminophenylacetyl)amino)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
Molecular Weight
363.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-09
- Modify:2025-01-18
Chemical Structure Depiction
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C16H17N3O5S/c17-10(8-4-2-1-3-5-8)13(21)18-11-14(22)19-12(16(23)24)9(6-20)7-25-15(11)19/h1-5,10-11,15,20H,6-7,17H2,(H,18,21)(H,23,24)/t10?,11-,15-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
HUKRJWVLQPKROI-HUFXEGEASA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)CO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C16H17N3O5S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
3890-34-4
- deacetylcephaloglycin
- deacetylcephaloglycin, (6R-(6alpha,7beta(S*)))-isomer
- deacetylcephaloglycin, (6R-trans)-isomer
- Deacetylcephaloglycin
- 3890-34-4
- (6r,7r)-7-{[amino(phenyl)acetyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- (6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- (6R-(6alpha,7beta(R*)))-7-((Aminophenylacetyl)amino)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
- DTXSID60959666
- (6R-(6 alpha,7 beta(R*)))-7-((aminophenylacetyl)amino)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
- 7-[(2-Amino-1-hydroxy-2-phenylethylidene)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
363.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
-0.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
363.08889182 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
363.08889182 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
158 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
617
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusDeacetylcephaloglycinhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0003890344ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox7-[(2-Amino-1-hydroxy-2-phenylethylidene)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidhttps://comptox.epa.gov/dashboard/DTXSID60959666CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Wikidata7-[(2-Amino-1-hydroxy-2-phenylethylidene)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidhttps://www.wikidata.org/wiki/Q82940505
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmldeacetylcephaloglycinhttps://www.ncbi.nlm.nih.gov/mesh/67023431
CONTENTS