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Isopropyl Unoprostone
CAS: 120373-24-2 | C25H44O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120373-24-2
Molecular Formula:
C25H44O5
Molecular Mass:
424.62 g/mol
Names and Synonyms:
Isopropyl Unoprostone
5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]-, 1-methylethyl ester, (5Z)-
5-Heptenoic acid, 7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]-, 1-methylethyl ester, [1R-[1α(Z),2β,3α,5α]]-
UF 021
Rescula
Isopropyl unoprostone
Unoprostone isopropyl ester
13,14-Dihydro-15-keto-20-ethyl-PGF2
13,14-Dihydro-15-keto-20-ethyl-PG F2α isopropyl ester
Identifiers:
SMILES:
CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=CCCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.62 g/mol | CAS Common Chemistry |
| 424.6220000000002 g/mol | RDKit | |
| 424.3188745079999 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 |
| LogP | 5.122300000000006 | RDKit |
| Molar Refractivity | 120.06360000000008 | RDKit |
