Home Other Building Blocks PROPRANOLOL GLUCURONIDE SODIUM SALT

PROPRANOLOL GLUCURONIDE SODIUM SALT

CAS No.:
66322-66-5
Catalog Number:
AG00FEBX
Molecular Formula:
C22H29NO8
Molecular Weight:
435.4676
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Product Description
Catalog Number:
AG00FEBX
Chemical Name:
PROPRANOLOL GLUCURONIDE SODIUM SALT
CAS Number:
66322-66-5
Molecular Formula:
C22H29NO8
Molecular Weight:
435.4676
MDL Number:
MFCD00871941
IUPAC Name:
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylic acid
InChI:
InChI=1S/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/t14?,17-,18-,19+,20-,22+/m0/s1
InChI Key:
PCALHJGQCKATMK-PLEVBHNASA-N
SMILES:
CC(NCC(OC1OC(C(=O)O)C(C(C1O)O)O)COc1cccc2c1cccc2)C C22H29NO8
Properties
Complexity:
576  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
435.189g/mol
Formal Charge:
0
Heavy Atom Count:
31  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
5  
Isotope Atom Count:
0
Molecular Weight:
435.473g/mol
Monoisotopic Mass:
435.189g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7  
Literature
Title Journal
In vitro formation of phase I and II metabolites of propranolol and determination of their structures using chemical derivatization and liquid chromatography-tandem mass spectrometry. Journal of mass spectrometry : JMS 20090501
Stereoselective urinary excretion of S-(-)- and R-(+)-propranolol glucuronide following oral administration of RS-propranolol in Chinese Han subjects. World journal of gastroenterology 20050328
Direct determination of S-(-)- and R-(+)-propranolol glucuronide in rat hepatic microsomes by RP-HPLC. Biomedical chromatography : BMC 20041201
[Effects of microsome enzyme induced by phenobarbarbital on the stereoselectivity of recemic propranolol glucuronidation metabolism]. Zhejiang da xue xue bao. Yi xue ban = Journal of Zhejiang University. Medical sciences 20040101
Properties