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Pregnenolone Acetate
CAS: 1778-02-5 | C23H34O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1778-02-5
Molecular Formula:
C23H34O3
Molecular Mass:
358.52 g/mol
Names and Synonyms:
Pregnenolone Acetate
Pregn-5-en-20-one, 3-(acetyloxy)-, (3β)-
Pregn-5-en-20-one, 3β-hydroxy-, acetate
(3β)-3-(Acetyloxy)pregn-5-en-20-one
3β-Acetoxy-Δ5-pregnen-20-one
3β-Acetoxy-5-pregnen-20-one
Antofin
Artivis
Enescorb
Previsone
Sharmone
3β-Hydroxypregn-5-en-20-one acetate
Pregnenolone acetate
5-Pregnen-3β-ol-20-one acetate
3-Hydroxypregn-5-en-20-one acetate
Pregenolone acetate
Pregnenolone-3-acetate
NSC 64827
5-Pregnene-3β-acetoxy-20-one
3β-Pregn-5-enol-20-one acetate
Identifiers:
SMILES:
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChI:
InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1
Key Properties
Melting Point
148.5-149.5 °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 | 358.52 g/mol | CAS Common Chemistry |
| 358.5220000000002 g/mol | RDKit | |
| 358.25079494799996 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CRRKVZVYZQXICQ-RJJCNJEVSA-N | CAS Common Chemistry |
| Melting Point | 148.5-149.5 °C | CAS Common Chemistry |
| Name | Pregnenolone acetate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 5.086100000000005 | RDKit |
| Molar Refractivity | 101.42800000000007 | RDKit |
