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612069-25-7 molecular structure
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(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}-11-{[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

ChemBase ID: 166174
Molecular Formular: C36H65NO13
Molecular Mass: 719.9002
Monoisotopic Mass: 719.44559115
SMILES and InChIs

SMILES:
[C@@]1([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@@](C[C@H](CN([C@@H]([C@H]1O)C)C)C)(O)C)O[C@H]1[C@@H](C(=O)C[C@H](O1)C)O)C)O[C@@H]1O[C@@H]([C@@H]([C@](C1)(C)OC)O)C)C)CC)(O)C
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)CC(=O)[C@H]2O)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O
InChI:
InChI=1S/C36H65NO13/c1-13-25-36(10,44)29(40)22(6)37(11)17-18(2)15-34(8,43)31(50-33-27(39)24(38)14-19(3)46-33)20(4)28(21(5)32(42)48-25)49-26-16-35(9,45-12)30(41)23(7)47-26/h18-23,25-31,33,39-41,43-44H,13-17H2,1-12H3/t18-,19-,20+,21-,22-,23+,25-,26+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1
InChIKey:
AMNAVVMCWWSBHN-AWHKAWBESA-N

Cite this record

CBID:166174 http://www.chembase.cn/molecule-166174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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}-11-{[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
IUPAC Traditional name
(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}-11-{[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
Synonyms
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[[4,6-dideoxy-β-D-erythro-hexopyranos-3-ulos-1-yl]oxy]-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-1-oxa-6-azacyclopentadecan-15-one
3’-De(dimethylamino)-3’-oxoazithromycin
3'-Des(dimethylamino)-3'-keto Azithromycin
CAS Number
612069-25-7
PubChem SID
162260307
PubChem CID
71315597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D288910 external link Add to cart
PubChem 71315597 external link
Data Source Data ID Price
TRC
D288910 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.616313  H Acceptors 13 
H Donor LogD (pH = 5.5) -0.64902467 
LogD (pH = 7.4) 1.0563958  Log P 2.376075 
Molar Refractivity 181.3736 cm3 Polarizability 73.93106 Å3
Polar Surface Area 193.91 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 - D288910 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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