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1 DATA COMPILATION #PharmaFlow

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Also known as: Prostaglandin e1 ethyl ester, 35900-16-4, Pge1 ethyl ester, Ig6wr57rzt, Prost-13-en-1-oic acid, 11,15-dihydroxy-9-oxo-, ethyl ester, (11alpha,13e,15s)-, Unii-ig6wr57rzt

Molecular Formula

C₂₂H₃₈O₅

Molecular Weight

382.5 g/mol

InChI Key

LVDCZROIKIHUKJ-QZCLESEGSA-N

FDA UNII

IG6WR57RZT

1 2D Structure

Prostaglandin E1 Ethyl Ester

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate

2.1.2 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/h14-15,17-19,21,23,25H,3-13,16H2,1-2H3/b15-14+/t17-,18+,19+,21+/m0/s1

2.1.3 InChI Key

LVDCZROIKIHUKJ-QZCLESEGSA-N

2.1.4 Canonical SMILES

CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)OCC)O)O

2.1.5 Isomeric SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OCC)O)O

2.2 Other Identifiers

2.2.1 UNII

IG6WR57RZT

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Pge1 Ethyl Ester

2. Prostaglandin E1 Ethyl Ester

2.3.2 Depositor-Supplied Synonyms

1. Prostaglandin E1 Ethyl Ester

2. 35900-16-4

3. Pge1 Ethyl Ester

4. Ig6wr57rzt

5. Prost-13-en-1-oic Acid, 11,15-dihydroxy-9-oxo-, Ethyl Ester, (11alpha,13e,15s)-

6. Unii-ig6wr57rzt

7. Schembl23352724

8. Dtxsid10189476

9. Zinc6852902

10. Ethyl 7-[(1r,2r,3r)-3-hydroxy-2-[(e,3s)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate

11. Alprostadil Impurity I [ep Impurity]

12. Q27280712

13. Prost-13-en-1-oic Acid, 11,15-dihydroxy-9-oxo-, Ethyl Ester, (11.alpha.,13e,15s)-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₈O₅
Molecular Weight	382.5 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	15
Exact Mass	382.27192431 g/mol
Monoisotopic Mass	382.27192431 g/mol
Topological Polar Surface Area	83.8 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	460
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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