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Molecule
17-Hydroxypregnenolone
CAS: 387-79-1 · C21H32O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 387-79-1
- Molecular Formula
- C21H32O3
- Molecular Mass
- 332.48 g/mol
Identifiers
CAS Registry Number
387-79-1
SMILES
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI Key
JERGUCIJOXJXHF-TVWVXWENSA-N
InChI
InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
Names and Synonyms
- 17-Hydroxypregnenolone Synonym
- Pregn-5-en-20-one, 3,17-dihydroxy-, (3β)- Synonym
- Pregn-5-en-20-one, 3β,17-dihydroxy- Synonym
- (3β)-3,17-Dihydroxypregn-5-en-20-one Synonym
- 17-Hydroxypregnenolone Synonym
- 17α-Hydroxypregnenolone Synonym
- 3β,17α-Dihydroxypregn-5-en-20-one Synonym
- 17-Hydroxy-Δ5-pregnenolone Synonym
- 3β,17-Dihydroxy-5-pregnen-20-one Synonym
- 5-Pregnen-3β,17α-diol-20-one Synonym
- NSC 63853 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.48 g/mol | CAS Common Chemistry |
| 332.4840000000001 g/mol | RDKit | |
| 332.484 g/mol | RDKit | |
| Canonical SMILES | O=C(C)C1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C | CAS Common Chemistry |
| InChI | InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JERGUCIJOXJXHF-TVWVXWENSA-N | CAS Common Chemistry |
| Melting Point | 176-179 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 17-Hydroxypregnenolone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 3.630200000000003 | RDKit |
| 3.6302 | RDKit | |
| Molar Refractivity | 93.34060000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 332.23514488399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 332.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H32O3.
