Sultamicillin tosylate
PubChem CID
444021
Structure
Chemical Safety
Molecular Formula
Synonyms
- SULTAMICILLIN TOSYLATE
- 83105-70-8
- Bacimex
- Sultamicillin tosilate
- Sbtpc
Molecular Weight
766.9 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Component Compounds
Dates
- Create:2005-06-24
- Modify:2025-01-11
Chemical Structure Depiction
3D Conformer of Parent
[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C25H30N4O9S2.C7H8O3S/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10)/t14-,15-,16-,17+,18+,21-;/m1./s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
FFCSPKNZHGIDQM-CGAOXQFVSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=CC=C(C=C1)S(=O)(=O)O.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)[C@H]4C(S(=O)(=O)[C@H]5N4C(=O)C5)(C)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C32H38N4O12S3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
155812-87-6
- SULTAMICILLIN TOSYLATE
- 83105-70-8
- Bacimex
- Sultamicillin tosilate
- Sbtpc
- Unacim orale
- Unacid PD oral
- Sultamicillin tosilate [JAN]
- VD 1827 p-Toluenesulfonate
- Unacid
- UNII-46940LU8EO
- CP 49952 p-Toluenesulfonate
- DTXSID9048641
- 46940LU8EO
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid,6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-,[[[(2S,6R)-3,3-dimethyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-yl]carbonyl]oxy]methylester,(2S,5R,6R)-,(4-methylbenzenesulfonate)(1:1)
- DTXCID2028567
- CHEBI:32170
- SULTAMICILLIN TOSYLATE [MI]
- SULTAMICILLIN TOSILATE [WHO-DD]
- [(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid
- 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (((3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-2-yl)carboxyl)oxy)methyl ester, S,S-dioxide, p-toluenesulfonate, (2S-(2-alpha(2R*,5S*),5-alpha,6-beta(S*)))-
- Unacim
- CHEMBL3183856
- SCHEMBL10568567
- HY-N7111R
- GLXC-20103
- Sultamicillin (tosylate) (Standard)
- Tox21_112990
- AKOS015963377
- AC-4506
- DS-3314
- AC-20082
- CAS-83105-70-8
- U0097
- Q27114807
- (((2S,5R,6R)-6-((R)-2-Amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)oxy)methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide 4-methylbenzenesulfonate
- (((2S,5R,6R)-6-((R)-2-Amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)oxy)methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide Tosylate
- (((2S,5R,6R)-6-((R)-2-Amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)oxy)methyl(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate4,4-dioxide4-methylbenzenesulfonate
- [(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4|E6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
766.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
766.16483618 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
766.16483618 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
279 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
51
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1450
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
6
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
Not Classified
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=FFCSPKNZHGIDQM-CGAOXQFVSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Sultamicillin tosylatehttps://commonchemistry.cas.org/detail?cas_rn=83105-70-8
- ChemIDplusSultamicillin tosilate [JAN]https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0083105708ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxSultamicillin tosylatehttps://comptox.epa.gov/dashboard/DTXSID9048641CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice[No public or meaningful name is available]https://echa.europa.eu/substance-information/-/substanceinfo/100.173.215
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingSULTAMICILLIN TOSYLATEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/46940LU8EO
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- EU Clinical Trials Register
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- Springer Nature
- Therapeutic Target Database (TTD)Sultamicillin tosilatehttps://idrblab.net/ttd/data/drug/details/D0OG8A
- Wikidatasultamicillin tosylatehttps://www.wikidata.org/wiki/Q27114807
- PubChem
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- PATENTSCOPE (WIPO)SID 403793237https://pubchem.ncbi.nlm.nih.gov/substance/403793237
CONTENTS