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1021933-98-1 molecular structure
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(2S,3S,4S,5R,6S)-6-{4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 166616
Molecular Formular: C22H33NO8
Molecular Mass: 439.49932
Monoisotopic Mass: 439.22061702
SMILES and InChIs

SMILES:
c1cc(ccc1C(C1(CCCCC1)O)CN(C)C)O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(=O)O
Canonical SMILES:
CN(CC(C1(O)CCCCC1)c1ccc(cc1)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)C
InChI:
InChI=1S/C22H33NO8/c1-23(2)12-15(22(29)10-4-3-5-11-22)13-6-8-14(9-7-13)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h6-9,15-19,21,24-26,29H,3-5,10-12H2,1-2H3,(H,27,28)/t15?,16-,17-,18+,19-,21+/m0/s1
InChIKey:
GRDOISGIGBUYGA-NMXLZWJASA-N

Cite this record

CBID:166616 http://www.chembase.cn/molecule-166616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-6-{4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-6-{4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
4-[2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol Glucuronide
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenylβ-D-Glucopyranosiduronic Acid
rac O-Desmethyl Venlafaxine β-D-Glucuronide
CAS Number
1021933-98-1
PubChem SID
162260749
PubChem CID
71315801

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D296525 external link Add to cart
PubChem 71315801 external link
Data Source Data ID Price
TRC
D296525 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315801 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.955853  H Acceptors
H Donor LogD (pH = 5.5) -2.0869334 
LogD (pH = 7.4) -2.0972083  Log P -2.0865471 
Molar Refractivity 110.5537 cm3 Polarizability 44.24603 Å3
Polar Surface Area 139.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
>190°C (dec.) expand Show data source
Storage Condition
Refrigerator, 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 - D296525 external link
A metabolite of Venlafaxine, a selective serotonin noradrenaline reuptake inhibitor. Used as an antidepressant.

REFERENCES

REFERENCES

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  • • Kelsey, J., et al.: J. Clin. Psychopharmacol., 16, 21 (1996)
  • • Long, C., et al.: J. Anal. Toxicol., 21, 166 (1996)
  • • Deecher, D., et al.: J. Pharmacol. Exp. Ther., 318, 657 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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