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Molecule
UF 021
CAS: 120373-24-2 · C25H44O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120373-24-2
- Molecular Formula
- C25H44O5
- Molecular Mass
- 424.62 g/mol
Identifiers
CAS Registry Number
120373-24-2
SMILES
CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=CCCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O
InChI Key
XXUPXHKCPIKWLR-JHUOEJJVSA-N
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
Names and Synonyms
- UF 021 Synonym
- Rescula Synonym
- Isopropyl Unoprostone Synonym
- 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]-, 1-methylethyl ester, (5Z)- Synonym
- 5-Heptenoic acid, 7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]-, 1-methylethyl ester, [1R-[1α(Z),2β,3α,5α]]- Synonym
- Isopropyl unoprostone Synonym
- Unoprostone isopropyl ester Synonym
- 13,14-Dihydro-15-keto-20-ethyl-PGF2 Synonym
- 13,14-Dihydro-15-keto-20-ethyl-PG F2α isopropyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.62 g/mol | CAS Common Chemistry |
| 424.6220000000002 g/mol | RDKit | |
| 424.622 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)C)CCCC=CCC1C(O)CC(O)C1CCC(=O)CCCCCCC | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=XXUPXHKCPIKWLR-JHUOEJJVSA-N | CAS Common Chemistry |
| Name | Isopropyl unoprostone | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.83000000000001 Ų | RDKit |
| 83.83 Ų | RDKit | |
| LogP | 5.122300000000006 | RDKit |
| 5.1223 | RDKit | |
| Molar Refractivity | 120.06360000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.84 | RDKit |
| Exact Mass | 424.3188745079999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 424.62 g/mol. Edit any field — others recompute live.
