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Prostacyclin
CAS: 35121-78-9 | C20H32O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35121-78-9
Molecular Formula:
C20H32O5
Molecular Mass:
352.47 g/mol
Names and Synonyms:
Prostacyclin
Prosta-5,13-dien-1-oic acid, 6,9-epoxy-11,15-dihydroxy-, (5Z,9α,11α,13E,15S)-
2H-Cyclopenta[b]furan, prosta-5,13-dien-1-oic acid deriv.
(5Z,9α,11α,13E,15S)-6,9-Epoxy-11,15-dihydroxyprosta-5,13-dien-1-oic acid
6(9)-Oxy-11,15-dihydroxyprosta-5,13-dienoic acid
Prostacyclin
Prostaglandin X
PGX
Prostaglandin I2
PGI2
Epoprostenol
Vasocyclin
U 53217
PGX (prostaglandin)
Prostaglandin I2
Epopreostenol
Identifiers:
SMILES:
CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O
InChI:
InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/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 | 352.47 g/mol | CAS Common Chemistry |
| 352.471 g/mol | RDKit | |
| 352.22497412399997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC=C1OC2CC(O)C(C=CC(O)CCCCC)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KAQKFAOMNZTLHT-OZUDYXHBSA-N | CAS Common Chemistry |
| Name | Prostacyclin | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| LogP | 3.4085000000000023 | RDKit |
| Molar Refractivity | 95.95240000000005 | RDKit |
