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Molecule
Treprostinil
CAS: 81846-19-7 · C23H34O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81846-19-7
- Molecular Formula
- C23H34O5
- Molecular Mass
- 390.52 g/mol
Identifiers
CAS Registry Number
81846-19-7
SMILES
CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O
InChI Key
PAJMKGZZBBTTOY-ZFORQUDYSA-N
InChI
InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1
Names and Synonyms
- Treprostinil Synonym
- Acetic acid, 2-[[(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]- Synonym
- Acetic acid, [[2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-(3-hydroxyoctyl)-1H-benz[f]inden-5-yl]oxy]-, [1R-[1α(S*),2β,3aα,9aα]]- Synonym
- Acetic acid, [[(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]- Synonym
- 1H-Benz[f]indene, acetic acid deriv. Synonym
- 2-[[(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-Hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]acetic acid Synonym
- U 62840 Synonym
- 15AU81 Synonym
- LRX 15 Synonym
- Treprostinil Synonym
- Uniprost Synonym
- BW 15AU Synonym
- Rumodolin Synonym
- 2-[[(1R,2R,3aS,9aS)-2-Hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl]oxy]acetic acid Synonym
- Trevyent Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.52 g/mol | CAS Common Chemistry |
| 390.5200000000002 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1=CC=CC2=C1CC3CC(O)C(CCC(O)CCCCC)C3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PAJMKGZZBBTTOY-ZFORQUDYSA-N | CAS Common Chemistry |
| Melting Point | 126-127 °C | CAS Common Chemistry |
| Name | Treprostinil | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| 86.99 Ų | RDKit | |
| LogP | 3.583200000000003 | RDKit |
| 3.5832 | RDKit | |
| Molar Refractivity | 107.45740000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6957 | RDKit |
| 0.7 | chempirical lib | |
| Exact Mass | 390.2406241879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 390.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H34O5.
