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Molecule
Isopregnanolone
CAS: 516-55-2 · C21H34O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 516-55-2
- Molecular Formula
- C21H34O2
- Molecular Mass
- 318.50 g/mol
Identifiers
CAS Registry Number
516-55-2
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-FZCSVUEKSA-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
- Isopregnanolone Common Name
- U 0949 Synonym
- Pregnan-20-one, 3-hydroxy-, (3β,5α)- Synonym
- 5α-Pregnan-20-one, 3β-hydroxy- Synonym
- (3β,5α)-3-Hydroxypregnan-20-one Synonym
- Allopregnan-3β-ol-20-one Synonym
- 3β,5α-Pregnanolone Synonym
- 3β-Hydroxy-5α-tetrahydroprogesterone Synonym
- Allopregnanolone Synonym
- 3β-Hydroxy-5α,17β-pregnan-20-one Synonym
- 3β-Hydroxy-5α-pregnan-20-one Synonym
- 5α-Pregnane-3β-ol-20-one Synonym
- Isopregnanolone Synonym
- 5α-Dihydropregnenolone Synonym
- 3β-Allopregnanolone Synonym
- 3β-Hydroxy-5α-dihydroprogesterone Synonym
- 3-Deoxo-3β-hydroxy-5α-dihydroprogesterone Synonym
- NSC 97078 Synonym
- Epiallopregnanolone Synonym
- Isoallopregnanolone Synonym
- Sepranolone Synonym
- UC 1010 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 | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isopregnanolone | CAS Common Chemistry |
| 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-FZCSVUEKSA-N | CAS Common Chemistry |
| Melting Point | 194.5 °C | CAS Common Chemistry |
| Name | 3β-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...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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Quick conversion
MW = 318.50 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H34O2.
