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(2S,3S,4S,5R,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
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ChemBase ID:
168849
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Molecular Formular:
C30H29F2NO9
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Molecular Mass:
585.5493664
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Monoisotopic Mass:
585.18103795
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SMILES and InChIs
SMILES:
C1(=O)[C@@H]([C@H](N1c1ccc(cc1)F)c1ccc(cc1)O)CC[C@@H](c1ccc(cc1)F)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O
Canonical SMILES:
Oc1ccc(cc1)[C@@H]1[C@@H](CC[C@@H](c2ccc(cc2)F)O[C@@H]2O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)C(=O)N1c1ccc(cc1)F
InChI:
InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(41-30-26(37)24(35)25(36)27(42-30)29(39)40)14-13-21-23(16-3-11-20(34)12-4-16)33(28(21)38)19-9-7-18(32)8-10-19/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1
InChIKey:
MPXLJVWGRVISEQ-ADEYADIWSA-N
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Cite this record
CBID:168849 http://www.chembase.cn/molecule-168849.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S,4S,5R,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
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IUPAC Traditional name
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(2S,3S,4S,5R,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
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Synonyms
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(1S)-1-(4-Fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxo-3-azetidinyl]propyl β-D-Glucopyranosiduronic Acid
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SCH 488128
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Ezetimibe Hydroxy β-D-Glucuronide
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.3605328
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H Acceptors
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9
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H Donor
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5
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LogD (pH = 5.5)
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0.9832578
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LogD (pH = 7.4)
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-0.3075385
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Log P
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3.1085668
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Molar Refractivity
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141.1424 cm3
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Polarizability
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55.269604 Å3
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Polar Surface Area
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156.99 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Shah, V., et al.: J. Pharm. Sci., 17, 1551 (2000)
- • Van Heek, M., et al.: Br. J. Pharmacol., 134, 409 (2000)
- • Patrick, J., et al.: Drug Metab. Dispos., 30, 430 (2000)
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PATENTS
PATENTS
PubChem Patent
Google Patent