CAS 33854-16-9|ethyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoate|ethyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclo...

Molecular Formula

C₂₂H₃₈O₅

Molecular Mass

382.53412

Exact Mass

382.27192432

InChI

InChI=1S/C22H38O5/c1-3-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27-4-2/h6,9,14-15,17-21,23-25H,3-5,7-8,10-13,16H2,1-2H3/b9-6-,15-14+/t17-,18+,19+,20-,21+/m0/s1

InChIKey

KRDFNHLEMLCWKD-GWSKAPOCSA-N

Canonic Smiles

CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)OCC)O)O

Isomeric Smiles

CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)OCC)O)O)O

JChem

Acid pKa

14.513965

H Acceptors

H Donor

LogD (pH = 5.5)

3.1137564

LogD (pH = 7.4)

3.1137564

Log P

3.1137564

Molar Refractivity

109.9884

Polarizability

42.66191

Polar Surface Area

86.99

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

Commercial Catalog

IUPAC Traditional name

ethyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoate

IUPAC name

ethyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoate

Synonyms

Prostaglandin F2α methyl ester

CAS Number

33854-16-9

MDL Number

MFCD00133790

PubChem SID

24898094162227789

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)

H225-H319-H336

Repeated exposure may cause skin dryness or cracking.

UN 1231 3/PG 2

P210-P261-P305+P351+P338

Product Information

≥95% (HPLC)

~5 mg/mL in methyl acetate

Physical Property

-9 °C

15.8 °F

No Data Available

Click here to submit data

No Data Available

Click here to submit data

Sigma Aldrich

P0314

Biochem/physiol Actions
Constricts an isolated human smooth muscle; methyl ester form of prostaglandin F2α which is a luteolytic prostaglandin (induces parturition; pulmonary vasoconstrictor).
包装
Packaged under Argon.

No Data Available

Click here to submit data