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Hydrocortisone Sodium Phosphate
CAS: 6000-74-4 | C21H31Na2O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6000-74-4
Molecular Formula:
C21H31Na2O8P
Molecular Mass:
488.43 g/mol
Names and Synonyms:
Hydrocortisone Sodium Phosphate
Pregn-4-ene-3,20-dione, 11,17-dihydroxy-21-(phosphonooxy)-, sodium salt (1:2), (11β)-
Cortisol, 21-(dihydrogen phosphate), disodium salt
Pregn-4-ene-3,20-dione, 11,17-dihydroxy-21-(phosphonooxy)-, disodium salt, (11β)-
Cortisol 21-phosphate disodium salt
Disodium hydrocortisone 21-phosphate
Hydrocortisone disodium phosphate
Hydrocortisone 21-phosphate disodium salt
Hydrocortisone 21-phosphate disodium
Physiocortison
Hydrocortisone sodium phosphate
Cortisol sodium phosphate
Hydrocortisone 21-sodium phosphate
Sodium hydrocortisone 21-phosphate
Sodium cortisol 21-phosphate
Hydrocortisone 21-disodium phosphate
Cleiton
Hydrocortisone 21-disodium salt
Hydrocortone phosphate
Efcortesol
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)COP(=O)(O)O.[Na].[Na]
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
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 | 488.43 g/mol | CAS Common Chemistry |
| 488.42500000000024 g/mol | RDKit | |
| 488.1551931419999 g/mol | RDKit | |
| 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 |
| LogP | 1.1369999999999998 | RDKit |
| Molar Refractivity | 117.56070000000005 | RDKit |
