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117693-41-1 molecular structure
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(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-{[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

ChemBase ID: 166156
Molecular Formular: C30H58N2O9
Molecular Mass: 590.78952
Monoisotopic Mass: 590.41423145
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]1C(C(CC(O1)C)N(C)C)O)C)O)C)CC)(O)C
Canonical SMILES:
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(C2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O
InChI:
InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3/t16-,17?,18+,19-,20-,21?,22-,23+,24?,25-,26-,28+,29-,30-/m1/s1
InChIKey:
PXDYILJJHOVNLO-NDJYQBQTSA-N

Cite this record

CBID:166156 http://www.chembase.cn/molecule-166156.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)-11-{[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-3,4,10,13-tetrahydroxy-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)-11-{[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-3,4,10,13-tetrahydroxy-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)-2-Ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-1-oxa-6-azacyclopentadecan-15-one
CP 66458
Desosaminylazithromycin
Azithromycin Impurity J
Descladinose Azithromycin
CAS Number
117693-41-1
PubChem SID
162260289
PubChem CID
71315587

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D288850 external link Add to cart
PubChem 71315587 external link
Data Source Data ID Price
TRC
D288850 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315587 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.536362  H Acceptors 10 
H Donor LogD (pH = 5.5) -5.250066 
LogD (pH = 7.4) -2.3313591  Log P 1.3443661 
Molar Refractivity 155.3599 cm3 Polarizability 62.888424 Å3
Polar Surface Area 152.39 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 - D288850 external link
Descladinose Azithromycin is a metabolite of the semi-synthetic macrolide antibiotic Azithromycin (A927000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Luke, D.R. et al.: Clin. Pharmacol. Therap., 61, 641 (1997)
  • • Foulds, G. et al.: Infect. Dis. THer., 18, 367 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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