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38344-08-0

38344-08-0 | (5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(S,E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid

CAS No: 38344-08-0 Catalog No: AG0038SE MDL No:MFCD00135254

Product Description

Catalog Number:
AG0038SE
Chemical Name:
(5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(S,E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CAS Number:
38344-08-0
Molecular Formula:
C23H32O5
Molecular Weight:
388.4972
MDL Number:
MFCD00135254
IUPAC Name:
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
InChI:
InChI=1S/C23H32O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-22,24-26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t18-,19+,20+,21-,22+/m0/s1
InChI Key:
YFHHIZGZVLHBQZ-KDACTHKWSA-N
SMILES:
OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](CCc1ccccc1)O)O
UNII:
2683MK55HG

Properties

Complexity:
509  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
2  
Exact Mass:
388.225g/mol
Formal Charge:
0
Heavy Atom Count:
28  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
388.504g/mol
Monoisotopic Mass:
388.225g/mol
Rotatable Bond Count:
11  
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7  

Literature

Title Journal
Detection of the free acid of bimatoprost in aqueous humor samples from human eyes treated with bimatoprost before cataract surgery. Ophthalmology 20041201
The hydrolysis of the prostaglandin analog prodrug bimatoprost to 17-phenyl-trinor PGF2alpha by human and rabbit ocular tissue. Journal of ocular pharmacology and therapeutics : the official journal of the Association for Ocular Pharmacology and Therapeutics 20030401
Replacement of the carboxylic acid group of prostaglandin f(2alpha) with a hydroxyl or methoxy substituent provides biologically unique compounds. British journal of pharmacology 20000801

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