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Sodium Prasterone Sulfate
CAS: 1099-87-2 | C19H28NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1099-87-2
Molecular Formula:
C19H28NaO5S
Molecular Mass:
391.49 g/mol
Names and Synonyms:
Sodium Prasterone Sulfate
Androst-5-en-17-one, 3-(sulfooxy)-, sodium salt (1:1), (3β)-
Androst-5-en-17-one, 3β-hydroxy-, hydrogen sulfate, sodium salt
Androst-5-en-17-one, 3-(sulfooxy)-, sodium salt, (3β)-
Dehydroepiandrosterone sulfate sodium salt
Dehydroisoandrosterone sulfate sodium salt
Sodium dehydroepiandrosterone-3-sulfate
Sodium dehydroepiandrosterone sulfate
Sodium prasterone sulfate
Mylis
Teloin
Prasterone sodium sulfate
DHA-S
NSC 72822
DHEA sulfate sodium salt
Identifiers:
SMILES:
C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.[Na]
InChI:
InChI=1S/C19H28O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h3,13-16H,4-11H2,1-2H3,(H,21,22,23);/t13-,14-,15-,16-,18-,19-;/m0./s1
Key Properties
Melting Point
154 °C (decomp)
CAS Common Chemistry
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 | 391.49 g/mol | CAS Common Chemistry |
| 391.48500000000024 g/mol | RDKit | |
| 391.155514276 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C19H28O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h3,13-16H,4-11H2,1-2H3,(H,21,22,23);/t13-,14-,15-,16-,18-,19-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LCLCCCKZRQRRTC-ZJTJBYBXSA-N | CAS Common Chemistry |
| Melting Point | 154 °C (decomp) | CAS Common Chemistry |
| Name | Sodium prasterone sulfate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.67000000000002 Ų | RDKit |
| LogP | 3.3255000000000026 | RDKit |
| Molar Refractivity | 98.88560000000005 | RDKit |
