Home > Compound List > Compound details
63983-53-9 molecular structure
click picture or here to close

7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid

ChemBase ID: 104058
Molecular Formular: C20H34O6
Molecular Mass: 370.48036
Monoisotopic Mass: 370.23553881
SMILES and InChIs

SMILES:
CCCCCC(=O)CCC1C(O)CC(O)C1CC(=O)CCCCC(=O)O
Canonical SMILES:
CCCCCC(=O)CCC1C(O)CC(C1CC(=O)CCCCC(=O)O)O
InChI:
InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h16-19,23-24H,2-13H2,1H3,(H,25,26)
InChIKey:
KBHLXKOKUVJZIS-UHFFFAOYSA-N

Cite this record

CBID:104058 http://www.chembase.cn/molecule-104058.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid
IUPAC Traditional name
7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid
Synonyms
(9α,11α)-9,11-dihydroxy-6,15-dioxoprosta-1-oic acid
6,15-DIKETO-13,14-DIHYDRO PROSTAGLANDIN F1α
CAS Number
63983-53-9
PubChem SID
162091059
PubChem CID
4596253

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02154301 external link Add to cart Please log in.
Data Source Data ID
PubChem 4596253 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.099273  H Acceptors
H Donor LogD (pH = 5.5) 0.7928371 
LogD (pH = 7.4) -0.8921224  Log P 2.2072732 
Molar Refractivity 98.0048 cm3 Polarizability 38.78403 Å3
Polar Surface Area 111.9 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-98 °C expand Show data source
Boiling Point
55 - 57 °C at 1013 hPa expand Show data source
Flash Point
-10 °C (closed cup and DIN 51755) expand Show data source
Auto Ignition Point
455 °C (DIN 51794) expand Show data source
Vapor Pressure
217 hPa at 20 °C expand Show data source
Vapor Density
2.8 (air = 1) expand Show data source
Storage Condition
-20°C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1231 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
II expand Show data source
Australian Hazchem
2YE expand Show data source
Risk Statements
R:11-36-66-67 expand Show data source
Safety Statements
S:16-26-29-33 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
129 expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02154301 external link
((9α,11α)-9,11-dihydroxy-6,15- dioxoprosta-1-oic acid) Purity: 99% Colorless viscous oil, supplied in methyl acetate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle