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Hydrocortisone Hemisuccinate
CAS: 2203-97-6 | C25H34O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2203-97-6
Molecular Formula:
C25H34O8
Molecular Mass:
462.54 g/mol
Names and Synonyms:
Hydrocortisone Hemisuccinate
Pregn-4-ene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11β)-
Cortisol, 21-(hydrogen succinate)
Cortisol, hydrogen succinate
(11β)-21-(3-Carboxy-1-oxopropoxy)-11,17-dihydroxypregn-4-ene-3,20-dione
Cortisol 21-hemisuccinate
Hydrocortisone 21-hemisuccinate
Hydrocortisone 21-(hydrogen succinate)
Hydrocortisone 21-succinate
Hydrocortisone hemisuccinate
Cortisol hemisuccinate
Hydrocortisone succinate
Cortisol succinate
Hydrocortisone hydrogen succinate
Saxizon
NSC 7576
Hydrocortisone 21-O-β-carbonylpropionic acid
Identifiers:
SMILES:
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChI:
InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1
Key Properties
Melting Point
170-172 °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 | 462.54 g/mol | CAS Common Chemistry |
| 462.5390000000004 g/mol | RDKit | |
| 462.22536804799984 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C | CAS Common Chemistry |
| InChI | InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VWQWXZAWFPZJDA-CGVGKPPMSA-N | CAS Common Chemistry |
| Melting Point | 170-172 °C | CAS Common Chemistry |
| Name | Hydrocortisone hemisuccinate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 138.2 Ų | RDKit |
| LogP | 2.1973 | RDKit |
| Molar Refractivity | 115.88540000000008 | RDKit |
