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Molecule
Amitiza
CAS: 333963-40-9 · C20H32F2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 333963-40-9
- Molecular Formula
- C20H32F2O5
- Molecular Mass
- 390.47 g/mol
Identifiers
CAS Registry Number
333963-40-9
SMILES
CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1
InChI Key
WGFOBBZOWHGYQH-MXHNKVEKSA-N
InChI
InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17-,20-/m1/s1
Names and Synonyms
- Amitiza Common Name
- Prostan-1-oic acid, 11,15-epoxy-16,16-difluoro-15-hydroxy-9-oxo-, (11α,15R)- Synonym
- (11α,15R)-11,15-Epoxy-16,16-difluoro-15-hydroxy-9-oxoprostan-1-oic acid Synonym
- Cyclopenta[b]pyran-5-heptanoic acid, 2-(1,1-difluoropentyl)octahydro-2-hydroxy-6-oxo-, (2R,4aR,5R,7aR)- Synonym
- RU 0211 Synonym
- Lubiprostone Synonym
- SPI 0211 Synonym
- Amitiza Synonym
- 7-[(1R,3R,6R,7R)-3-(1,1-Difluoropentyl)-3-hydroxy-8-oxo-2-oxabicyclo[4.3.0]non-7-yl]heptanoic acid Synonym
- Bicyclic lubiprostone Synonym
- Lubiprostone hemiketal Synonym
- 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentan-1-yl)-2-hydroxy-6-oxooctahydroxypenta[b]pyran-5-yl]heptanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.47 g/mol | CAS Common Chemistry |
| 390.4670000000003 g/mol | RDKit | |
| 390.467 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCC1C(=O)CC2OC(O)(CCC21)C(F)(F)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17-,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WGFOBBZOWHGYQH-MXHNKVEKSA-N | CAS Common Chemistry |
| Name | Amitiza | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.83 Ų | RDKit |
| LogP | 4.309900000000003 | RDKit |
| 4.3099 | RDKit | |
| Molar Refractivity | 95.47060000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 390.2217805639999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 390.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H32F2O5.
