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774538-89-5 molecular structure
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(2S,3S,4S,5R,6S)-6-{[13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 170443
Molecular Formular: C25H27ClN2O7
Molecular Mass: 502.94408
Monoisotopic Mass: 502.15067889
SMILES and InChIs

SMILES:
C1(=C2CCNCC2)c2c(CCc3c1ncc(c3)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)cc(cc2)Cl
Canonical SMILES:
OC(=O)[C@@H]1O[C@@H](Oc2cnc3c(c2)CCc2c(C3=C3CCNCC3)ccc(c2)Cl)[C@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C25H27ClN2O7/c26-15-3-4-17-13(9-15)1-2-14-10-16(11-28-19(14)18(17)12-5-7-27-8-6-12)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h3-4,9-11,20-23,25,27,29-31H,1-2,5-8H2,(H,32,33)/t20-,21-,22+,23-,25+/m0/s1
InChIKey:
XLMRWMPRWQUMIJ-LYVDORBWSA-N

Cite this record

CBID:170443 http://www.chembase.cn/molecule-170443.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-6-{[13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-6-{[13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-3-yl β-D-Glucopyranosiduronic Acid
M13 Metabolite
3-Hydroxy Desloratadine β-D-Glucuronide
CAS Number
774538-89-5
PubChem SID
164226353
PubChem CID
29918869

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H936760 external link Add to cart
PubChem 29918869 external link
Data Source Data ID Price
TRC
H936760 external link Add to cart Please log in.
Data Source Data ID
PubChem 29918869 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6567514  H Acceptors
H Donor LogD (pH = 5.5) -0.7620777 
LogD (pH = 7.4) -0.7562532  Log P -0.7552841 
Molar Refractivity 135.0315 cm3 Polarizability 49.534744 Å3
Polar Surface Area 141.37 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 - H936760 external link
A metabolite of Desloratadine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Miners, J., et al.: Cancer Res., 57, 284 (1997)
  • • Strassburg, C., et al.: J. Biol. Chem., 273, 8719 (1997)
  • • Fisher, M., et al.: Drug Metab. Dispos., 28, 560 (1997)
  • • Soars, M., et al.: Drug Metab. Dispos., 31, 762 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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