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Molecule
Pregnenolone
CAS: 145-13-1 · C21H32O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 145-13-1
- Molecular Formula
- C21H32O2
- Molecular Mass
- 316.49 g/mol
Identifiers
CAS Registry Number
145-13-1
SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
ORNBQBCIOKFOEO-QGVNFLHTSA-N
InChI
InChI=1S/C21H32O2/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/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
Names and Synonyms
- Pregnenolone Synonym
- Pregn-5-en-20-one, 3-hydroxy-, (3β)- Synonym
- Pregn-5-en-20-one, 3β-hydroxy- Synonym
- (3β)-3-Hydroxypregn-5-en-20-one Synonym
- Arthenolone Synonym
- Enelone Synonym
- 3β-Hydroxy-Δ5-pregnen-20-one Synonym
- 17β-[1-Ketoethyl]-Δ5-androsten-3β-ol Synonym
- Natolone Synonym
- Δ5-Pregnene-3β-ol-20-one Synonym
- Δ5-Pregnen-3β-ol-20-one Synonym
- Pregn-5-en-3β-ol-20-one Synonym
- Prenolon Synonym
- Skinostelon Synonym
- Pregnenolone (progesterone precursor) Synonym
- 3β-Hydroxypregn-5-en-20-one Synonym
- Δ5-Pregnenolone Synonym
- Bina-Skin Synonym
- Pregnetan Synonym
- Pregneton Synonym
- Pregnolon Synonym
- Regnosone Synonym
- Pregn-5-ene-3β-ol-20-one Synonym
- 3β-Hydroxy-5-pregnene-20-one Synonym
- Pregnenolone Synonym
- 5-Pregnenolone Synonym
- NSC 1616 Synonym
- NSC 18158 Synonym
- Pregnelon Synonym
- 3β-Hydroxy-5-en-20-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.49 g/mol | CAS Common Chemistry |
| 316.48500000000007 g/mol | RDKit | |
| 316.485 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pregnenolone | CAS Common Chemistry |
| Canonical SMILES | O=C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C21H32O2/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/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ORNBQBCIOKFOEO-QGVNFLHTSA-N | CAS Common Chemistry |
| Melting Point | 192 °C | CAS Common Chemistry |
| Name | Pregnenolone | 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 | 4.515300000000004 | RDKit |
| 4.5153 | RDKit | |
| Molar Refractivity | 91.88080000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 316.240230264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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40
20
0 ppm
| 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.
External Resources
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MW = 316.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H32O2.
