Erythromycin dihydrate
PubChem CID
83991
Structure
Molecular Formula
Synonyms
- Erythromycin dihydrate
- 59319-72-1
- Erythromycin, dihydrate
- Erythromycin A (dihydrate)
- Erythromycin A dihydrate
Molecular Weight
770.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Component Compounds
Dates
- Create:2005-08-08
- Modify:2025-01-25
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, mixture or salt
COD Number
Associated Article
Stephenson, Gregory A.; Stowell, Oseph G.; Toma, Pascal H.; Pfeiffer, Ralph R.; Byrn, Stephen R.. Solid-State Investigations of Erythromycin A Dihydrate: Structure, NMR Spectroscopy, and Hygroscopicity. Journal of Pharmaceutical Sciences 1997;86(11):1239-1244. DOI: 10.1021/js9701667
Hermann-Mauguin space group symbol
P 21 21 21
Hall space group symbol
P 2ac 2ab
Space group number
19
a
9.1829 Å
b
9.6316 Å
c
47.151 Å
α
90 °
β
90 °
γ
90 °
Z
4
Z'
1
Component
1 x CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O (Erythromycin)
Component
2 x O (Water)
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;dihydrate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C37H67NO13.2H2O/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;;/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;2*1H2/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;;/m1../s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
IWGQNYZQLVGGCS-INORWZNNSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
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)(C)O)C)C)O)(C)O.O.O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C37H71NO15
Computed by PubChem 2.2 (PubChem release 2021.10.14)
59319-72-1
- Erythromycin dihydrate
- 59319-72-1
- Erythromycin, dihydrate
- Erythromycin A (dihydrate)
- Erythromycin A dihydrate
- UNII-T0O317A6OW
- T0O317A6OW
- DTXSID601016197
- (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;dihydrate
- ERYTHROMYCIN A DIHYDRATE
- SCHEMBL10381573
- HY-B0220E
- DTXCID701474334
- DA-52996
- CS-0129423
- Q27289514
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
770.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
769.48237056 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
769.48237056 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
196 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
1180
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
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
3
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, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=IWGQNYZQLVGGCS-INORWZNNSA-N
- ChemIDplusErythromycin dihydratehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0059319721ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxErythromycin dihydratehttps://comptox.epa.gov/dashboard/DTXSID601016197CompTox 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#linkingERYTHROMYCIN DIHYDRATEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/T0O317A6OW
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- Wikidataerythromycin dihydratehttps://www.wikidata.org/wiki/Q27289514
- PubChem
- PATENTSCOPE (WIPO)SID 392630564https://pubchem.ncbi.nlm.nih.gov/substance/392630564
CONTENTS