Home > Compound List > Compound details
220170-73-0 molecular structure
click picture or here to close

(2S,3S,4S,5R,6S)-6-({2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-3-oxo-2,3-dihydro-1H-inden-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 166496
Molecular Formular: C29H35NO9
Molecular Mass: 541.5895
Monoisotopic Mass: 541.23118171
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)C(=O)C(C2)CC1CCN(CC1)Cc1ccccc1)OC)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O
Canonical SMILES:
COc1cc2CC(C(=O)c2cc1O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)CC1CCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C29H35NO9/c1-37-21-13-18-12-19(11-16-7-9-30(10-8-16)15-17-5-3-2-4-6-17)23(31)20(18)14-22(21)38-29-26(34)24(32)25(33)27(39-29)28(35)36/h2-6,13-14,16,19,24-27,29,32-34H,7-12,15H2,1H3,(H,35,36)/t19?,24-,25-,26+,27-,29+/m0/s1
InChIKey:
GUJDLRRGLWFUSI-XDBQMMMZSA-N

Cite this record

CBID:166496 http://www.chembase.cn/molecule-166496.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-6-({2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-3-oxo-2,3-dihydro-1H-inden-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-6-({2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-3-oxo-1,2-dihydroinden-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
2,3-Dihydro-6-methoxy-3-oxo-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-5-yl β-D-Glucopyranosiduronic Acid
6-O-Desmethyl Donepezil Glucuronide
6-O-Desmethyl Donepezil β-D-Glucuronide
CAS Number
220170-73-0
PubChem SID
162260629
PubChem CID
71315758

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D292018 external link Add to cart
PubChem 71315758 external link
Data Source Data ID Price
TRC
D292018 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315758 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5779707  H Acceptors 10 
H Donor LogD (pH = 5.5) -0.61711115 
LogD (pH = 7.4) -0.63746685  Log P -0.6174081 
Molar Refractivity 139.6442 cm3 Polarizability 55.113995 Å3
Polar Surface Area 145.99 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D292018 external link
A metabolite of Donepezil (D531750), an inhibitor of acetylcholinesterase.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • De Vos, F., et al.: Nuc. Med. Biol., 27, 745 (2000)
  • • Okereke, C., et al.: Brit. J. Clin. Pharmacol., 58, 41 (2000)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle