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(11Α,16Α)-16,17-Epoxy-11-Hydroxypregn-4-Ene-3,20-Dione
CAS: 19427-36-2 | C21H28O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19427-36-2
Molecular Formula:
C21H28O4
Molecular Mass:
344.45 g/mol
Names and Synonyms:
(11Α,16Α)-16,17-Epoxy-11-Hydroxypregn-4-Ene-3,20-Dione
Pregn-4-ene-3,20-dione, 16,17-epoxy-11-hydroxy-, (11α,16α)-
Pregn-4-ene-3,20-dione, 16α,17-epoxy-11α-hydroxy-
Progesterone, 16α,17-epoxy-11α-hydroxy-
(11α,16α)-16,17-Epoxy-11-hydroxypregn-4-ene-3,20-dione
11α-Hydroxy-16α,17α-epoxypregn-4-ene-3,20-dione
11α-Hydroxy-16α,17α-oxidoprogesterone
16α,17-Epoxy-11α-hydroxypregn-4-ene-3,20-dione
11α-Hydroxy-16α,17-epoxyprogesterone
Identifiers:
SMILES:
CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]12C
InChI:
InChI=1S/C21H28O4/c1-11(22)21-17(25-21)9-15-14-5-4-12-8-13(23)6-7-19(12,2)18(14)16(24)10-20(15,21)3/h8,14-18,24H,4-7,9-10H2,1-3H3/t14-,15-,16+,17+,18+,19-,20-,21+/m0/s1
Key Properties
Melting Point
238.0-238.5 °C @ Solvent: Benzene, Cyclohexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.45 g/mol | CAS Common Chemistry |
| 344.451 g/mol | RDKit | |
| 344.19875937599994 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C4CC5OC5(C(=O)C)C4(C)CC(O)C3C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H28O4/c1-11(22)21-17(25-21)9-15-14-5-4-12-8-13(23)6-7-19(12,2)18(14)16(24)10-20(15,21)3/h8,14-18,24H,4-7,9-10H2,1-3H3/t14-,15-,16+,17+,18+,19-,20-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XPOFTPYDSZJRKX-VOVZHTNUSA-N | CAS Common Chemistry |
| Melting Point | 238.0-238.5 °C @ Solvent: Benzene, Cyclohexane | CAS Common Chemistry |
| Name | (11α,16α)-16,17-Epoxy-11-hydroxypregn-4-ene-3,20-dione | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.9 Ų | RDKit |
| LogP | 2.8256000000000014 | RDKit |
| Molar Refractivity | 91.76780000000005 | RDKit |
