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214902-82-6 molecular structure
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(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one

ChemBase ID: 165534
Molecular Formular: C33H62N2O12
Molecular Mass: 678.85158
Monoisotopic Mass: 678.43027543
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)N(C)C)O)C)O)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)N(C)C)[C@@H](C)[C@H](O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C
InChI:
InChI=1S/C33H62N2O12/c1-12-24-33(8,41)28(38)20(4)25(34-44-17-43-14-13-42-11)18(2)16-32(7,40)29(21(5)26(36)22(6)30(39)46-24)47-31-27(37)23(35(9)10)15-19(3)45-31/h18-24,26-29,31,36-38,40-41H,12-17H2,1-11H3/b34-25+/t18-,19-,20+,21+,22-,23+,24-,26+,27-,28-,29-,31+,32-,33-/m1/s1
InChIKey:
BNZRPTCUAOMSSH-MDOVVVHDSA-N

Cite this record

CBID:165534 http://www.chembase.cn/molecule-165534.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)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-4,7,12,13-tetrahydroxy-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)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one
Synonyms
(9E)-3-O-de(2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)erythromycin9-[O-[(2-Methoxyethoxy)methyl]oxime]
Decladinoseroxithromycin
(9E)-3-O-De(2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)erythromycin 9-[O-[(2-Methoxyethoxy)methyl]oxime]
Roxithromycin Impurity B
Decladinose Roxithromycin (Roxithromycin Impurity B)
CAS Number
214902-82-6
PubChem SID
162259667
PubChem CID
21579398

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D226800 external link Add to cart
PubChem 21579398 external link
Data Source Data ID Price
TRC
D226800 external link Add to cart Please log in.
Data Source Data ID
PubChem 21579398 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.569733  H Acceptors 13 
H Donor LogD (pH = 5.5) -1.3393397 
LogD (pH = 7.4) 0.21582907  Log P 1.8995637 
Molar Refractivity 172.4893 cm3 Polarizability 69.78028 Å3
Polar Surface Area 189.2 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
88-91°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D226800 external link
Roxithromycin impurity B. The inactive metabolite (M1) of Roxithromycin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ferrero, J., et al.: Drug Metab. Dispos., 18, 441 (1990)
  • • Gase, C., et al.: J. Antibiot., 44, 313 (1990)
  • • Markham, A., et al.: Drugs, 48, 297 (1990)
  • • Jarukamjorn, K., et al.: J. Pharm. Pharmacol., 50, 515 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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