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Molecule
Hydrocortisone Sodium Phosphate
CAS: 6000-74-4 · C21H31Na2O8P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6000-74-4
- Molecular Formula
- C21H31Na2O8P
- Molecular Mass
- 488.43 g/mol
Identifiers
CAS Registry Number
6000-74-4
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)COP(=O)(O)O.[Na].[Na]
InChI Key
KKFIZYONMZSRGA-OJJGEMKLSA-N
InChI
InChI=1S/C21H31O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28);;/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1
Names and Synonyms
- Hydrocortisone Sodium Phosphate Synonym
- Pregn-4-ene-3,20-dione, 11,17-dihydroxy-21-(phosphonooxy)-, sodium salt (1:2), (11β)- Synonym
- Cortisol, 21-(dihydrogen phosphate), disodium salt Synonym
- Pregn-4-ene-3,20-dione, 11,17-dihydroxy-21-(phosphonooxy)-, disodium salt, (11β)- Synonym
- Cortisol 21-phosphate disodium salt Synonym
- Disodium hydrocortisone 21-phosphate Synonym
- Hydrocortisone disodium phosphate Synonym
- Hydrocortisone 21-phosphate disodium salt Synonym
- Hydrocortisone 21-phosphate disodium Synonym
- Physiocortison Synonym
- Hydrocortisone sodium phosphate Synonym
- Cortisol sodium phosphate Synonym
- Hydrocortisone 21-sodium phosphate Synonym
- Sodium hydrocortisone 21-phosphate Synonym
- Sodium cortisol 21-phosphate Synonym
- Hydrocortisone 21-disodium phosphate Synonym
- Cleiton Synonym
- Hydrocortisone 21-disodium salt Synonym
- Hydrocortone phosphate Synonym
- Efcortesol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 488.43 g/mol | CAS Common Chemistry |
| 488.42500000000024 g/mol | RDKit | |
| 488.425 g/mol | RDKit | |
| 490.441 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1C=C2CCC3C4CCC(O)(C(=O)COP(=O)(O)O)C4(C)CC(O)C3C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H31O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28);;/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KKFIZYONMZSRGA-OJJGEMKLSA-N | CAS Common Chemistry |
| Name | Hydrocortisone sodium phosphate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 141.36 Ų | RDKit |
| 154.95 Ų | chempirical lib | |
| LogP | 1.1369999999999998 | RDKit |
| 1.137 | RDKit | |
| Molar Refractivity | 117.56070000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8095 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 488.1551931419999 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
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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 = 488.43 g/mol. Edit any field — others recompute live.
