Back to Search
Molecule
16Α,17Α-Epoxypregnenolone
CAS: 974-23-2 · C21H30O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 974-23-2
- Molecular Formula
- C21H30O3
- Molecular Mass
- 330.47 g/mol
Identifiers
CAS Registry Number
974-23-2
SMILES
CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChI Key
UQVIXFCYKBWZPJ-XXHSLLPRSA-N
InChI
InChI=1S/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1
Names and Synonyms
- 16Α,17Α-Epoxypregnenolone Systematic Name
- Pregn-5-en-20-one, 16,17-epoxy-3-hydroxy-, (3β,16α)- Synonym
- Pregn-5-en-20-one, 16α,17-epoxy-3β-hydroxy- Synonym
- 16,17-Epoxy-17H-cyclopenta[a]phenanthrene, pregn-5-en-20-one deriv. Synonym
- (3β,16α)-16,17-Epoxy-3-hydroxypregn-5-en-20-one Synonym
- 16α,17α-Oxidopregnenolone Synonym
- 16α,17α-Epoxypregnenolone Synonym
- 3β-Hydroxy-16α,17α-epoxy-5-pregnen-20-one Synonym
- 16α,17-Epoxy-3β-hydroxypregn-5-en-20-one Synonym
- 16α,17α-Epoxy-3β-hydroxy-5-pregnen-20-one Synonym
- 5-Pregnen-16α,17α-epoxy-3β-ol-20-one Synonym
- NSC 122401 Synonym
- 16,17α-Epoxypregnenolone Synonym
- 16α,17α-Epoxypregn-5-en-3β-ol-20-one Synonym
- 16a,17-Epoxy-3b-hydroxypregn-5-en-20-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.47 g/mol | CAS Common Chemistry |
| 330.4680000000001 g/mol | RDKit | |
| 330.468 g/mol | RDKit | |
| Canonical SMILES | O=C(C)C12OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC31C | CAS Common Chemistry |
| InChI | InChI=1S/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UQVIXFCYKBWZPJ-XXHSLLPRSA-N | CAS Common Chemistry |
| Melting Point | 185-188 °C | CAS Common Chemistry |
| Name | 16α,17α-Epoxypregnenolone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.83 Ų | RDKit |
| 46.53 Ų | chempirical lib | |
| LogP | 3.646600000000003 | RDKit |
| 3.6466 | RDKit | |
| Molar Refractivity | 91.37780000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 330.21949481999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 330.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H30O3.
