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136790-76-6 molecular structure
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7-[(1R,2R,3R)-2-(4,4-dimethyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid

ChemBase ID: 172419
Molecular Formular: C22H38O5
Molecular Mass: 382.53412
Monoisotopic Mass: 382.27192432
SMILES and InChIs

SMILES:
[C@@H]1(CCC(=O)C(CCCC)(C)C)[C@H](C(=O)C[C@H]1O)CCCCCCC(=O)O
Canonical SMILES:
CCCCC(C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)(C)C
InChI:
InChI=1S/C22H38O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h16-17,19,24H,4-15H2,1-3H3,(H,26,27)/t16-,17-,19-/m1/s1
InChIKey:
BODKCFIJDQGFGS-ZHALLVOQSA-N

Cite this record

CBID:172419 http://www.chembase.cn/molecule-172419.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-[(1R,2R,3R)-2-(4,4-dimethyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
IUPAC Traditional name
7-[(1R,2R,3R)-2-(4,4-dimethyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
Synonyms
(11α)-16,16-Difluoro-11-hydroxy-9,15-dioxo-prostan-1-oic Acid
Ru 0211
Lubiprostone
CAS Number
136790-76-6
PubChem SID
164228329
PubChem CID
29982788

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L473500 external link Add to cart
PubChem 29982788 external link
Data Source Data ID Price
TRC
L473500 external link Add to cart Please log in.
Data Source Data ID
PubChem 29982788 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.30448  H Acceptors
H Donor LogD (pH = 5.5) 3.8793564 
LogD (pH = 7.4) 2.1399803  Log P 5.0997076 
Molar Refractivity 105.4033 cm3 Polarizability 41.80805 Å3
Polar Surface Area 91.67 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
White Solid expand Show data source
Melting Point
56-59°C expand Show data source
Storage Condition
-20°C Freezer 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 - L473500 external link
Lubiprostone is a bicyclic fatty acid metabolite analog of Prostaglandin E1. It activates specific chloride channels in the gastrointestinal tract to stimulate intestinal fluid secretion, increase gastrointestinal transit, and improve symptoms of constip

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Farthing, M., et al.: Drugs, 56, 11 (1998)
  • • Pare, P., et al.: Am. J. Gastroenterol., 96, 3130 (1998)
  • • Sloots, C., et al.: Aliment. Pharmacol. Ther., 16, 759 (1998)
  • • Coremans, G., et al.: Digestion, 67, 82 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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