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115075-59-7 molecular structure
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(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[4-(2-methylpropyl)phenyl]propanoyl}oxy)oxane-2-carboxylic acid

ChemBase ID: 157537
Molecular Formular: C19H26O8
Molecular Mass: 382.40494
Monoisotopic Mass: 382.16276779
SMILES and InChIs

SMILES:
CC(C)Cc1ccc(cc1)C(C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
Canonical SMILES:
CC(Cc1ccc(cc1)C(C(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C
InChI:
InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1
InChIKey:
ABOLXXZAJIAUGR-JPMMFUSZSA-N

Cite this record

CBID:157537 http://www.chembase.cn/molecule-157537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[4-(2-methylpropyl)phenyl]propanoyl}oxy)oxane-2-carboxylic acid
IUPAC Traditional name
ibuprofen acyl glucuronide
Synonyms
Ibuprofen glucuronide
Ibuprofen acyl-β-D-glucuronide
CAS Number
115075-59-7
MDL Number
MFCD00871942
PubChem SID
162251674
PubChem CID
163959

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
68899 external link Add to cart Please log in.
Data Source Data ID
PubChem 163959 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 93.0305 cm3 Polarizability 37.424736 Å3
Polar Surface Area 133.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 3.3988247 
H Acceptors H Donor
LogD (pH = 5.5) -0.19293328  LogD (pH = 7.4) -1.5074545 
Log P 1.8957646 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥92% (HPLC) expand Show data source
Grade
analytical standard expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C19H26O8 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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