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(3Β,16Α)-3-(Acetyloxy)-16,17-Epoxypregn-5-En-20-One
CAS: 34209-81-9 | C23H32O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34209-81-9
Molecular Formula:
C23H32O4
Molecular Mass:
372.51 g/mol
Names and Synonyms:
(3Β,16Α)-3-(Acetyloxy)-16,17-Epoxypregn-5-En-20-One
Pregn-5-en-20-one, 3-(acetyloxy)-16,17-epoxy-, (3β,16α)-
Pregn-5-en-20-one, 16α,17-epoxy-3β-hydroxy-, acetate
(3β,16α)-3-(Acetyloxy)-16,17-epoxypregn-5-en-20-one
3β-Hydroxy-16α,17α-oxidopregn-5-en-20-one acetate
3β-Acetoxy-16α,17-epoxypregnen-5-en-20-one
3β-Acetoxy-16α,17-epoxypregn-5-en-20-one
3β-Acetoxy-16α,17α-epoxypregn-5-en-20-one
16α,17α-Epoxypregnenolone acetate
16α,17α-Epoxy-20-oxopregn-5-en-3β-yl acetate
NSC 21455
3β-Acetoxy-16α,17α-epoxypregna-5-dien-20-one
Identifiers:
SMILES:
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3O[C@]32C(C)=O)C1
InChI:
InChI=1S/C23H32O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20H,6-12H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1
Key Properties
Melting Point
156-158 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 372.51 g/mol | CAS Common Chemistry |
| 372.50500000000017 g/mol | RDKit | |
| 372.23005950399994 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C3CC5OC54C(=O)C)C2(C)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H32O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20H,6-12H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YRLVTBXOGJMZNC-QHKUYLHMSA-N | CAS Common Chemistry |
| Melting Point | 156-158 °C | CAS Common Chemistry |
| Name | (3β,16α)-3-(Acetyloxy)-16,17-epoxypregn-5-en-20-one | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.9 Ų | RDKit |
| LogP | 4.217400000000004 | RDKit |
| Molar Refractivity | 100.92500000000007 | RDKit |
