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11-Deoxycorticosterone
CAS: 64-85-7 | C21H30O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64-85-7
Molecular Formula:
C21H30O3
Molecular Mass:
330.47 g/mol
Names and Synonyms:
11-Deoxycorticosterone
Pregn-4-ene-3,20-dione, 21-hydroxy-
11-Deoxycorticosterone
21-Hydroxypregn-4-ene-3,20-dione
Cortexone
11-Dehydroxycorticosterone
Deoxycortone
Desoxycorticosterone
11-Desoxycorticosterone
Desoxycortone
DOC
21-Hydroxy-Δ4-pregnene-3,20-dione
21-Hydroxyprogesterone
Kendall's desoxy compound B
4-Pregnen-21-ol-3,20-dione
Reichstein's substance Q
Corticosterone, 11-deoxy-
Deoxycorticosterone
Δ4-Pregnene-21-ol-3,20-dione
21-Hydroxy-3,20-dioxopregn-4-ene
21-Hydroxy-Δ4-pregnane-3,20-dione
DOC (steroid)
NSC 11319
Identifiers:
SMILES:
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChI:
InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
Key Properties
Melting Point
141.5 °C
CAS Common Chemistry
Density
1.22 g/cm³
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 | 330.47 g/mol | CAS Common Chemistry |
| 330.4680000000001 g/mol | RDKit | |
| 330.21949481999997 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.22 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/11-Deoxycorticosterone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(C)C(C(=O)CO)CCC34)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZESRJSPZRDMNHY-YFWFAHHUSA-N | CAS Common Chemistry |
| Melting Point | 141.5 °C | CAS Common Chemistry |
| Name | Deoxycorticosterone | CAS Common Chemistry |
| 11-Deoxycorticosterone | CAS Common Chemistry | |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 3.695900000000003 | RDKit |
| Molar Refractivity | 92.29280000000004 | RDKit |
