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90503-06-3 molecular structure
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N-[(2S,3R,4S,6R)-2-{[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadecan-11-yl]oxy}-3-hydroxy-6-methyloxan-4-yl]-N-methylmethanamine oxide

ChemBase ID: 161085
Molecular Formular: C38H72N2O13
Molecular Mass: 764.98388
Monoisotopic Mass: 764.50344037
SMILES and InChIs

SMILES:
[C@]1([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@@](C[C@@H](C)CN([C@@H]([C@H]1O)C)C)(O)C)O[C@H]1[C@@H]([C@@H](C[C@H](O1)C)[N+]([O-])(C)C)O)C)O[C@@H]1O[C@@H]([C@@H]([C@](C1)(C)OC)O)C)C)CC)(C)O
Canonical SMILES:
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)[O-])[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O
InChI:
InChI=1S/C38H72N2O13/c1-15-27-38(10,46)31(42)24(6)39(11)19-20(2)17-36(8,45)33(53-35-29(41)26(40(12,13)47)16-21(3)49-35)22(4)30(23(5)34(44)51-27)52-28-18-37(9,48-14)32(43)25(7)50-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
InChIKey:
DEORMZXNPDWMST-BICOPXKESA-N

Cite this record

CBID:161085 http://www.chembase.cn/molecule-161085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,3R,4S,6R)-2-{[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadecan-11-yl]oxy}-3-hydroxy-6-methyloxan-4-yl]-N-methylmethanamine oxide
IUPAC Traditional name
N-[(2S,3R,4S,6R)-2-{[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadecan-11-yl]oxy}-3-hydroxy-6-methyloxan-4-yl]-N-methylmethanamine oxide
Synonyms
Azithromycin N-Oxide
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-trideoxy-3-(dimethyloxidoamino)-β-D-xylo-hexopyranosyl]oxy]-1-oxa-6-azacyclopentadecan-15-one
CAS Number
90503-06-3
PubChem SID
162255220
PubChem CID
59787831

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A927015 external link Add to cart
PubChem 59787831 external link
Data Source Data ID Price
TRC
A927015 external link Add to cart Please log in.
Data Source Data ID
PubChem 59787831 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.109634  H Acceptors 13 
H Donor LogD (pH = 5.5) -2.0355108 
LogD (pH = 7.4) -0.6715941  Log P 1.3204064 
Molar Refractivity 196.1531 cm3 Polarizability 79.19352 Å3
Polar Surface Area 203.72 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A927015 external link
Azithromycin (A927000) impurity. A degradation products of Azithromycin.

REFERENCES

REFERENCES

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  • • Anon., et al.: Pharmaeuropa, 13, 750 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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