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22373-78-0 molecular structure
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sodium (3R,4R)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate

ChemBase ID: 174700
Molecular Formular: C36H61NaO11
Molecular Mass: 692.85271
Monoisotopic Mass: 692.41115705
SMILES and InChIs

SMILES:
C1C[C@@]2(O[C@@]1([C@H]1CC[C@](O1)([C@H]1[C@H](C[C@@H](O1)[C@H]1O[C@@]([C@@H](C[C@@H]1C)C)(O)CO)C)CC)C)C[C@@H]([C@H]([C@H](O2)[C@@H]([C@H](C(C)C(=O)[O-])OC)C)C)O.[Na+]
Canonical SMILES:
CO[C@H]([C@H]([C@H]1O[C@@]2(CC[C@@](O2)(C)[C@H]2CC[C@@](O2)(CC)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@@H](C[C@@H]2C)C)C[C@@H]([C@H]1C)O)C)C(C(=O)[O-])C.[Na+]
InChI:
InChI=1S/C36H62O11.Na/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40;/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40);/q;+1/p-1/t19-,20-,21+,22+,23+,24?,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-;/m0./s1
InChIKey:
XOIQMTLWECTKJL-HDJKKNJFSA-M

Cite this record

CBID:174700 http://www.chembase.cn/molecule-174700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (3R,4R)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate
IUPAC Traditional name
sodium (3R,4R)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate
Synonyms
A 3823A
Coban
Rumensin
Monensin Sodium Salt
2-[5-Ethyltetrahydro-5-[tetrahydro-3-methyl-5-[tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2H-pyran-2-yl]-2-furyl]-2-furyl]-9-hydroxy-β-methoxy-α,γ,2,8-tetramethyl-1,6-dioxaspiro[4.5]decane-7-butyric Acid Sodium
CAS Number
22373-78-0
PubChem SID
164230610
PubChem CID
71750775

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M515600 external link Add to cart
PubChem 71750775 external link
Data Source Data ID Price
TRC
M515600 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750775 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.23616  H Acceptors 11 
H Donor LogD (pH = 5.5) 3.5317411 
LogD (pH = 7.4) 1.8076522  Log P 4.816267 
Molar Refractivity 183.2169 cm3 Polarizability 69.90572 Å3
Polar Surface Area 156.2 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
>225°C (dec.) expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Hygroscopic expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M515600 external link
Poliether antibiotic. Coccidiostat.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Day, et al.: Antimicrob. Agents Chemother., 4, 410 (1973)
  • • Buchko, S., et al.: J. Food Prot., 63, 1467 (1973)
  • • De Leener, E., et al.: Microb. Drug Resist., 10, 341 (1973)
  • • Sanderson, M., et al.: Vet. Microbiol., 110, 125 ( 2005),
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PATENTS

PATENTS

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INTERNET

INTERNET

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