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Molecule
(11Α)-16,16-Difluoro-11-Hydroxy-9,15-Dioxoprostan-1-Oic Acid
CAS: 136790-76-6 · C20H32F2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 136790-76-6
- Molecular Formula
- C20H32F2O5
- Molecular Mass
- 390.47 g/mol
Identifiers
CAS Registry Number
136790-76-6
SMILES
CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChI Key
DBVFKLAGQHYVGQ-BFYDXBDKSA-N
InChI
InChI=1S/C20H32F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h14-15,17,24H,2-13H2,1H3,(H,26,27)/t14-,15-,17-/m1/s1
Names and Synonyms
- (11Α)-16,16-Difluoro-11-Hydroxy-9,15-Dioxoprostan-1-Oic Acid Systematic Name
- Prostan-1-oic acid, 16,16-difluoro-11-hydroxy-9,15-dioxo-, (11α)- Synonym
- (11α)-16,16-Difluoro-11-hydroxy-9,15-dioxoprostan-1-oic acid Synonym
- RU 0211 Synonym
- Lubiprostone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.47 g/mol | CAS Common Chemistry |
| 390.46700000000027 g/mol | RDKit | |
| 390.467 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCC1C(=O)CC(O)C1CCC(=O)C(F)(F)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H32F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h14-15,17,24H,2-13H2,1H3,(H,26,27)/t14-,15-,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DBVFKLAGQHYVGQ-BFYDXBDKSA-N | CAS Common Chemistry |
| Name | (11α)-16,16-Difluoro-11-hydroxy-9,15-dioxoprostan-1-oic acid | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.67 Ų | RDKit |
| LogP | 4.1525000000000025 | RDKit |
| 4.1525 | RDKit | |
| Molar Refractivity | 96.66160000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.85 | 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
