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Molecule
Hydrocortisone Hemisuccinate
CAS: 2203-97-6 · C25H34O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2203-97-6
- Molecular Formula
- C25H34O8
- Molecular Mass
- 462.54 g/mol
Identifiers
CAS Registry Number
2203-97-6
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 Key
VWQWXZAWFPZJDA-CGVGKPPMSA-N
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
Names and Synonyms
- Hydrocortisone Hemisuccinate Common Name
- Pregn-4-ene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11β)- Synonym
- Cortisol, 21-(hydrogen succinate) Synonym
- Cortisol, hydrogen succinate Synonym
- (11β)-21-(3-Carboxy-1-oxopropoxy)-11,17-dihydroxypregn-4-ene-3,20-dione Synonym
- Cortisol 21-hemisuccinate Synonym
- Hydrocortisone 21-hemisuccinate Synonym
- Hydrocortisone 21-(hydrogen succinate) Synonym
- Hydrocortisone 21-succinate Synonym
- Hydrocortisone hemisuccinate Synonym
- Cortisol hemisuccinate Synonym
- Hydrocortisone succinate Synonym
- Cortisol succinate Synonym
- Hydrocortisone hydrogen succinate Synonym
- Saxizon Synonym
- NSC 7576 Synonym
- Hydrocortisone 21-O-β-carbonylpropionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 462.54 g/mol | CAS Common Chemistry |
| 462.5390000000004 g/mol | RDKit | |
| 462.539 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 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.76 | RDKit |
| Exact Mass | 462.22536804799984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 462.54 g/mol. Edit any field — others recompute live.
