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206555-98-8 molecular structure
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(5Z)-7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

ChemBase ID: 164921
Molecular Formular: C22H29ClO6
Molecular Mass: 424.91506
Monoisotopic Mass: 424.16526633
SMILES and InChIs

SMILES:
[C@H]1([C@H]([C@@H](C[C@@H]1O)O)/C=C/[C@H](COc1cc(ccc1)Cl)O)C/C=C\CCCC(=O)O
Canonical SMILES:
OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](COc1cccc(c1)Cl)O)O
InChI:
InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1
InChIKey:
VJGGHXVGBSZVMZ-QIZQQNKQSA-N

Cite this record

CBID:164921 http://www.chembase.cn/molecule-164921.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5Z)-7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
IUPAC Traditional name
(5Z)-7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
Synonyms
(5Z)-rel-7-[(1R,2R,3R,5S)-2-[(1E,3S)-4-(3-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-5-heptenoic Acid
Ciosin
Estrumat
Estrumate
ICI 80996
Planate
Cloprostenol
CAS Number
206555-98-8
PubChem SID
162259055
PubChem CID
5311053

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C587300 external link Add to cart
PubChem 5311053 external link
Data Source Data ID Price
TRC
C587300 external link Add to cart Please log in.
Data Source Data ID
PubChem 5311053 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3552938  H Acceptors
H Donor LogD (pH = 5.5) 1.4731349 
LogD (pH = 7.4) -0.2759445  Log P 2.6461124 
Molar Refractivity 112.7521 cm3 Polarizability 43.546616 Å3
Polar Surface Area 107.22 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Yellow Oil expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere 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 - C587300 external link
Aryl-oxymethyl analog of prostaglandin F2α.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Binder, D., et al.: Prostaglandins, 6, 87 (1974)
  • • Bourne, G.R., et al.: Xenobiotica, 9, 623 (1974)
  • • Baishya, N., et al.: Br. Vet. J., et al.: 136, 227 (1974)
  • • Whyman, D., et al.: J. Reprod. Fertil., 60, 267 (1974)
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PATENTS

PATENTS

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INTERNET

INTERNET

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