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Molecule
Prostacyclin
CAS: 35121-78-9 · C20H32O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35121-78-9
- Molecular Formula
- C20H32O5
- Molecular Mass
- 352.47 g/mol
Identifiers
CAS Registry Number
35121-78-9
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 Key
KAQKFAOMNZTLHT-OZUDYXHBSA-N
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
Names and Synonyms
- Prostacyclin Synonym
- Prosta-5,13-dien-1-oic acid, 6,9-epoxy-11,15-dihydroxy-, (5Z,9α,11α,13E,15S)- Synonym
- 2H-Cyclopenta[b]furan, prosta-5,13-dien-1-oic acid deriv. Synonym
- (5Z,9α,11α,13E,15S)-6,9-Epoxy-11,15-dihydroxyprosta-5,13-dien-1-oic acid Synonym
- 6(9)-Oxy-11,15-dihydroxyprosta-5,13-dienoic acid Synonym
- Prostacyclin Synonym
- Prostaglandin X Synonym
- PGX Synonym
- Prostaglandin I2 Synonym
- PGI2 Synonym
- Epoprostenol Synonym
- Vasocyclin Synonym
- U 53217 Synonym
- PGX (prostaglandin) Synonym
- Prostaglandin I2 Synonym
- Epopreostenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.47 g/mol | CAS Common Chemistry |
| 352.471 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 |
| 86.99 Ų | RDKit | |
| LogP | 3.4085000000000023 | RDKit |
| 3.4085 | RDKit | |
| Molar Refractivity | 95.95240000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 352.22497412399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 352.47 g/mol. Edit any field — others recompute live.
