N-Demethyl-N-formyl Clarithromycin
PubChem CID
71315393
Structure
Molecular Formula
Synonyms
- 127140-69-6
- N-Formylclarithromycin
- N-Demethyl-N-formyl Clarithromycin
- BT9J2WL9SG
- N-Demethyl-N-formyl-6-O-methylerythromycin
Molecular Weight
761.9 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2013-05-17
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms
N-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylformamide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C38H67NO14/c1-14-26-38(10,46)31(43)21(4)28(41)19(2)16-37(9,48-13)33(53-35-29(42)25(39(11)18-40)15-20(3)49-35)22(5)30(23(6)34(45)51-26)52-27-17-36(8,47-12)32(44)24(7)50-27/h18-27,29-33,35,42-44,46H,14-17H2,1-13H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
MQUSOKRVLWZDKB-KCBOHYOISA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C=O)O)(C)OC)C)C)O)(C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C38H67NO14
Computed by PubChem 2.2 (PubChem release 2024.11.20)
127140-69-6
- 127140-69-6
- N-Formylclarithromycin
- N-Demethyl-N-formyl Clarithromycin
- BT9J2WL9SG
- N-Demethyl-N-formyl-6-O-methylerythromycin
- UNII-BT9J2WL9SG
- 3''-N-Demethyl-3''-N-formylclarithromycin
- Clarithromycin Impurity H (10 mg) (N-formyl clarithromycin)
- Erythromycin, N-demethyl-N-formyl-6-O-methyl-
- N-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylformamide
- Clarithromycin impurity H
- N-formyl clarithromycin; 3''-N-Demethyl-3''-N-formyl-6-O-methylerythromycin A
- DTXSID60747469
- PUBCHEM_71315393
- NS00000781
- A1-01770
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
761.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
761.45615581 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
761.45615581 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
200 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
53
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1240
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
18
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
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
- ChemIDplus3''-N-Demethyl-3''-N-formylclarithromycinhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0127140696ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxPUBCHEM_71315393https://comptox.epa.gov/dashboard/DTXSID60747469CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- 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#linking3''-N-DEMETHYL-3''-N-FORMYLCLARITHROMYCINhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/BT9J2WL9SG
- Japan Chemical Substance Dictionary (Nikkaji)
- WikidataPUBCHEM_71315393https://www.wikidata.org/wiki/Q82696428
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
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