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3Α-Hydroxy-5Α-Pregnan-20-One
CAS: 516-54-1 | C21H34O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
516-54-1
Molecular Formula:
C21H34O2
Molecular Mass:
318.50 g/mol
Names and Synonyms:
3Α-Hydroxy-5Α-Pregnan-20-One
Pregnan-20-one, 3-hydroxy-, (3α,5α)-
5α-Pregnan-20-one, 3α-hydroxy-
(3α,5α)-3-Hydroxypregnan-20-one
Allopregnan-3α-ol-20-one
3α-Hydroxy-5α-pregnan-20-one
3α-Hydroxy-5α-pregnane-20-one
3α,5α-Pregnanolone
3α-Hydroxy-5α-dihydroprogesterone
3α,5α-Tetrahydroprogesterone
Allotetrahydroprogesterone
5α-Pregnane-3α-ol-20-one
(3α)-Allopregnanolone
(+)-3α-Hydroxy-5α-pregnan-20-one
Allopregnanolone
3α,5α-THP
5α-Pregnan-3α-ol-20-one
SAGE 547
Allopregnanolone (SAGE-547)
Brexanolone
Zulresso
Identifiers:
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:
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
Key Properties
Melting Point
177 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.50 g/mol | CAS Common Chemistry |
| 318.5010000000001 g/mol | RDKit | |
| 318.255880328 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 |
| Molar Refractivity | 91.90480000000007 | RDKit |
