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16Α,17Α-Epoxyprogesterone
CAS: 1097-51-4 | C21H28O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1097-51-4
Molecular Formula:
C21H28O3
Molecular Mass:
328.45 g/mol
Names and Synonyms:
16Α,17Α-Epoxyprogesterone
Pregn-4-ene-3,20-dione, 16,17-epoxy-, (16α)-
Pregn-4-ene-3,20-dione, 16α,17-epoxy-
Progesterone, 16α,17-epoxy-
(16α)-16,17-Epoxypregn-4-ene-3,20-dione
16α,17α-Epoxyprogesterone
16α,17α-Oxidopregn-4-ene-3,20-dione
16α,17α-Oxidoprogesterone
16α,17-Epoxypregn-4-ene-3,20-dione
16α,17α-Epoxy-4-pregnene-3,20-dione
16α,17-Epoxyprogesterone
NSC 18315
Identifiers:
SMILES:
CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChI:
InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
Key Properties
Melting Point
205-207 °C @ Solvent: Methanol
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 | 328.45 g/mol | CAS Common Chemistry |
| 328.45200000000006 g/mol | RDKit | |
| 328.20384475599997 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(C)C3CC5OC54C(=O)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LHNVKVKZPHUYQO-SRWWVFQWSA-N | CAS Common Chemistry |
| Melting Point | 205-207 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 16α,17α-Epoxyprogesterone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.67 Ų | RDKit |
| LogP | 3.8548000000000027 | RDKit |
| Molar Refractivity | 90.37800000000006 | RDKit |
