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Chemistry

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Also known as: Schembl5971186, 13,14-dihydro-15-keto-20-ethyl prostaglandin f2alpha isopropyl ester, Zinc8214704, Pdsp2_001706, Akos015896654, Ac-6094
Molecular Formula
C25H44O5
Molecular Weight
424.6  g/mol
InChI Key
XXUPXHKCPIKWLR-IZYGNDRDSA-N

Isopropyl Unoprostone
1 2D Structure

Isopropyl Unoprostone

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
2.1.2 InChI
InChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8+/t21-,22-,23+,24-/m1/s1
2.1.3 InChI Key
XXUPXHKCPIKWLR-IZYGNDRDSA-N
2.1.4 Canonical SMILES
CCCCCCCC(=O)CCC1C(CC(C1CC=CCCCC(=O)OC(C)C)O)O
2.1.5 Isomeric SMILES
CCCCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C/CCCC(=O)OC(C)C)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Schembl5971186

2. 13,14-dihydro-15-keto-20-ethyl Prostaglandin F2alpha Isopropyl Ester

3. Zinc8214704

4. Pdsp2_001706

5. Akos015896654

6. Ac-6094

7. J-004323

8. 9alpha,11alpha-dihydroxy-13,14-dihydro-15-oxo-20a,20b-dihomoprost-5z-en-1-oic Acid, Isopropyl Ester

2.2.2 Other Synonyms

1. Rescula

2.3 Create Date
2006-04-28
3 Chemical and Physical Properties
Molecular Weight 424.6 g/mol
Molecular Formula C25H44O5
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count17
Exact Mass424.31887450 g/mol
Monoisotopic Mass424.31887450 g/mol
Topological Polar Surface Area83.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity514
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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