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Amitiza
CAS: 333963-40-9 | C20H32F2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
333963-40-9
Molecular Formula:
C20H32F2O5
Molecular Mass:
390.47 g/mol
Names and Synonyms:
Amitiza
Prostan-1-oic acid, 11,15-epoxy-16,16-difluoro-15-hydroxy-9-oxo-, (11α,15R)-
(11α,15R)-11,15-Epoxy-16,16-difluoro-15-hydroxy-9-oxoprostan-1-oic acid
Cyclopenta[b]pyran-5-heptanoic acid, 2-(1,1-difluoropentyl)octahydro-2-hydroxy-6-oxo-, (2R,4aR,5R,7aR)-
RU 0211
Lubiprostone
SPI 0211
Amitiza
7-[(1R,3R,6R,7R)-3-(1,1-Difluoropentyl)-3-hydroxy-8-oxo-2-oxabicyclo[4.3.0]non-7-yl]heptanoic acid
Bicyclic lubiprostone
Lubiprostone hemiketal
7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentan-1-yl)-2-hydroxy-6-oxooctahydroxypenta[b]pyran-5-yl]heptanoic acid
Identifiers:
SMILES:
CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1
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
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 | 390.47 g/mol | CAS Common Chemistry |
| 390.4670000000003 g/mol | RDKit | |
| 390.2217805639999 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 |
| Molar Refractivity | 95.47060000000006 | RDKit |
