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Misoprostol
CAS: 59122-46-2 | C22H38O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59122-46-2
Molecular Formula:
C22H38O5
Molecular Mass:
382.54 g/mol
Names and Synonyms:
Misoprostol
Prost-13-en-1-oic acid, 11,16-dihydroxy-16-methyl-9-oxo-, methyl ester, (11α,13E)-(±)-
SC 29333
Misoprostol
Cytotec
Misoprostil
Misogon
Isprelor
Misoprost
Misotac
Identifiers:
SMILES:
CCCCC(C)(O)C/C=C/[C@H]1[C@H](CCCCCCC(=O)OC)C(=O)C[C@@H]1O
InChI:
InChI=1/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/s2
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 | 382.54 g/mol | CAS Common Chemistry |
| 382.5410000000001 g/mol | RDKit | |
| 382.2719243159999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCCCCCC1C(=O)CC(O)C1C=CCC(O)(C)CCCC | CAS Common Chemistry |
| InChI | InChI=1/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=OJLOPKGSLYJEMD-YUQTXCCYNA-N | CAS Common Chemistry |
| Name | Misoprostol | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.83 Ų | RDKit |
| LogP | 3.953600000000004 | RDKit |
| Molar Refractivity | 106.23460000000007 | RDKit |
