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Molecule
3Α-Hydroxy-5Α-Pregnan-20-One
CAS: 516-54-1 · C21H34O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 516-54-1
- Molecular Formula
- C21H34O2
- Molecular Mass
- 318.50 g/mol
Identifiers
CAS Registry Number
516-54-1
SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
AURFZBICLPNKBZ-SYBPFIFISA-N
InChI
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
Names and Synonyms
- 3Α-Hydroxy-5Α-Pregnan-20-One Systematic Name
- Pregnan-20-one, 3-hydroxy-, (3α,5α)- Synonym
- 5α-Pregnan-20-one, 3α-hydroxy- Synonym
- (3α,5α)-3-Hydroxypregnan-20-one Synonym
- Allopregnan-3α-ol-20-one Synonym
- 3α-Hydroxy-5α-pregnan-20-one Synonym
- 3α-Hydroxy-5α-pregnane-20-one Synonym
- 3α,5α-Pregnanolone Synonym
- 3α-Hydroxy-5α-dihydroprogesterone Synonym
- 3α,5α-Tetrahydroprogesterone Synonym
- Allotetrahydroprogesterone Synonym
- 5α-Pregnane-3α-ol-20-one Synonym
- (3α)-Allopregnanolone Synonym
- (+)-3α-Hydroxy-5α-pregnan-20-one Synonym
- Allopregnanolone Synonym
- 3α,5α-THP Synonym
- 5α-Pregnan-3α-ol-20-one Synonym
- SAGE 547 Synonym
- Allopregnanolone (SAGE-547) Synonym
- Brexanolone Synonym
- Zulresso Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.50 g/mol | CAS Common Chemistry |
| 318.5010000000001 g/mol | RDKit | |
| 318.501 g/mol | RDKit | |
| Canonical SMILES | O=C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AURFZBICLPNKBZ-SYBPFIFISA-N | CAS Common Chemistry |
| Melting Point | 177 °C | CAS Common Chemistry |
| Name | 3α-Hydroxy-5α-pregnan-20-one | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.595200000000005 | RDKit |
| 4.5952 | RDKit | |
| Molar Refractivity | 91.90480000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9524 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 318.255880328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 318.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H34O2.
