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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]-, Sodium Salt (1:1)
CAS: 289480-64-4 | C23H34NaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
289480-64-4
Molecular Formula:
C23H34NaO5
Molecular Mass:
413.51 g/mol
Names and Synonyms:
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]-, Sodium Salt (1:1)
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]-, sodium salt (1:1)
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]-, monosodium salt
Remodulin
Treprostinil sodium
UT 15
UT 15 (pharmaceutical)
Trepulmix
Identifiers:
SMILES:
CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.[Na]
InChI:
InChI=1S/C23H34O5.Na/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
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 | 413.51 g/mol | CAS Common Chemistry |
| 413.5100000000002 g/mol | RDKit | |
| 413.23039346799993 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)COC1=CC=CC2=C1CC3CC(O)C(CCC(O)CCCCC)C3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C23H34O5.Na/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=RCKWZOAISRYANP-ZSESPEEFSA-N | CAS Common Chemistry |
| Name | 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]-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 |
| LogP | 3.202400000000002 | RDKit |
| Molar Refractivity | 113.21140000000007 | RDKit |
