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Molecule
Sodium Prasterone Sulfate
CAS: 1099-87-2 · C19H28NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1099-87-2
- Molecular Formula
- C19H28NaO5S
- Molecular Mass
- 391.49 g/mol
Identifiers
CAS Registry Number
1099-87-2
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 Key
LCLCCCKZRQRRTC-ZJTJBYBXSA-N
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
Names and Synonyms
- Sodium Prasterone Sulfate Synonym
- Androst-5-en-17-one, 3-(sulfooxy)-, sodium salt (1:1), (3β)- Synonym
- Androst-5-en-17-one, 3β-hydroxy-, hydrogen sulfate, sodium salt Synonym
- Androst-5-en-17-one, 3-(sulfooxy)-, sodium salt, (3β)- Synonym
- Dehydroepiandrosterone sulfate sodium salt Synonym
- Dehydroisoandrosterone sulfate sodium salt Synonym
- Sodium dehydroepiandrosterone-3-sulfate Synonym
- Sodium dehydroepiandrosterone sulfate Synonym
- Sodium prasterone sulfate Synonym
- Mylis Synonym
- Teloin Synonym
- Prasterone sodium sulfate Synonym
- DHA-S Synonym
- NSC 72822 Synonym
- DHEA sulfate sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 391.49 g/mol | CAS Common Chemistry |
| 391.48500000000024 g/mol | RDKit | |
| 391.485 g/mol | RDKit | |
| 392.486 g/mol | chempirical lib | |
| 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 |
| 80.67 Ų | RDKit | |
| LogP | 3.3255000000000026 | RDKit |
| 3.3255 | RDKit | |
| Molar Refractivity | 98.88560000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8421 | RDKit |
| 0.84 | chempirical lib | |
| Exact Mass | 391.155514276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 391.49 g/mol. Edit any field — others recompute live.
