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118267-18-8 molecular structure
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(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one

ChemBase ID: 165812
Molecular Formular: C40H74N2O15
Molecular Mass: 823.01996
Monoisotopic Mass: 822.50891968
SMILES and InChIs

SMILES:
[C@@]1([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@@](C[C@H](/C(=N\OCOCCOC)/[C@@H]([C@H]1O)C)C)(O)C)O[C@H]1[C@@H]([C@@H](C[C@H](O1)C)NC)O)C)O[C@@H]1O[C@@H]([C@@H]([C@](C1)(C)OC)O)C)C)CC)(O)C
Canonical SMILES:
COCCOCO/N=C/1\[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H]([C@H]2O)NC)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C
InChI:
InChI=1S/C40H74N2O15/c1-14-28-40(10,48)33(44)23(4)30(42-52-20-51-16-15-49-12)21(2)18-38(8,47)35(57-37-31(43)27(41-11)17-22(3)53-37)24(5)32(25(6)36(46)55-28)56-29-19-39(9,50-13)34(45)26(7)54-29/h21-29,31-35,37,41,43-45,47-48H,14-20H2,1-13H3/b42-30+/t21-,22-,23+,24+,25-,26+,27+,28-,29+,31-,32+,33-,34+,35-,37+,38-,39-,40-/m1/s1
InChIKey:
HVLDACGFXJHOFG-ZRYUHPERSA-N

Cite this record

CBID:165812 http://www.chembase.cn/molecule-165812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one
IUPAC Traditional name
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one
Synonyms
(9E)-9-[O-[(2-Methoxyethoxy)methyl]oxime]-N-demethyl Erythromycin
(E)-N-Demethylroxithromycin
N-Demethylroxithromycin
RU 44981
N-Demethyl Roxithromycin
CAS Number
118267-18-8
PubChem SID
162259945
PubChem CID
10373265

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D231265 external link Add to cart
PubChem 10373265 external link
Data Source Data ID Price
TRC
D231265 external link Add to cart Please log in.
Data Source Data ID
PubChem 10373265 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.458691  H Acceptors 16 
H Donor LogD (pH = 5.5) -0.5742949 
LogD (pH = 7.4) 0.4105026  Log P 2.6169314 
Molar Refractivity 205.9429 cm3 Polarizability 84.07303 Å3
Polar Surface Area 225.68 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
96-98°C expand Show data source
Storage Condition
-20°C Freezer 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 - D231265 external link
A metabolite of Roxithromycin (R700850).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lindstrom, T., et al.: Antimicrob. Agents Chemother., 37, 265 (1993)
  • • Shimada, T., et al.: J. Pharmacol. Exp. Ther., 270, 414 (1993)
  • • Yamazaki, H., et al.: J. Toxicol. Sci., 21, 215 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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