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11Α-Hydroxyprogesterone
CAS: 80-75-1 | C21H30O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-75-1
Molecular Formula:
C21H30O3
Molecular Mass:
330.47 g/mol
Names and Synonyms:
11Α-Hydroxyprogesterone
Pregn-4-ene-3,20-dione, 11-hydroxy-, (11α)-
Pregn-4-ene-3,20-dione, 11α-hydroxy-
Progesterone, 11α-hydroxy-
(11α)-11-Hydroxypregn-4-ene-3,20-dione
11α-Hydroxypregn-4-ene-3,20-dione
Pregn-4-en-11α-ol-3,20-dione
U 0384
4-Pregnene-11α-ol-3,20-dione
11α-Hydroxyprogesterone
11-Hydroxyprogesterone
DG 322B
NSC 3350
Identifiers:
SMILES:
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChI:
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1
Key Properties
Melting Point
222 °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 | 330.47 g/mol | CAS Common Chemistry |
| 330.468 g/mol | RDKit | |
| 330.21949481999997 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C4CCC(C(=O)C)C4(C)CC(O)C3C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BFZHCUBIASXHPK-QJSKAATBSA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | 11α-Hydroxyprogesterone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 3.694300000000003 | RDKit |
| Molar Refractivity | 92.27080000000005 | RDKit |
