sodium 4-{2-[(1S,10S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoate

• ChemBase ID: 170060
• Molecular Formular: C25H33NaO8
• Molecular Mass: 484.51449
• Monoisotopic Mass: 484.2073123
• SMILES: C1C(=O)C=C2C(C1)([C@@H]1[C@@H](CC2)C2[C@](C[C@@H]1O)([C@@](CC2)(O)C(=O)COC(=O)CCC(=O)[O-])C)C.[Na+]
• Canonical SMILES: [O-]C(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CCC12C.[Na+]
• InChI: InChI=1S/C25H34O8.Na/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);/q;+1/p-1/t16-,17?,18-,22+,23?,24-,25-;/m0./s1
• InChIKey: HHZQLQREDATOBM-HZLQJUAJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{2-[(1S,10S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoate
• IUPAC Traditional name: sodium 4-{2-[(1S,10S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoate
• Synonyms: 21-(3-Carboxy-1-oxopropoxy)-11,17-dihydroxy-pregn-4-ene-3,20-dione Sodium Salt; Cortisol Hemisuccinate Sodium Salt; A-HydroCort; Buccalsone; Corlan; EF-Cortelan Soluble; Emi-Corlin; Flebocortid; Intracort; Nordicort; Oralsone; Sodium 17-Hydroxycorticosterone 21-Succinate; Solu-Cortef; Solu-Glyc; U 4905; Hydrocortisone Hemisuccinate Sodium Salt

Database IDs

• CAS Number: 125-04-2
• PubChem SID: 164225970
• PubChem CID: 71748788

CALCULATED PROPERTIES

• Acid pKa: 3.6580515
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.29817104
• LogD (pH = 7.4): -1.7807376
• Log P: 1.5411546
• Molar Refractivity: 128.2819 cm^3
• Polarizability: 46.28294 Å^3
• Polar Surface Area: 141.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H714680

Hydrocortisone Hemisuccinate Sodium is a derivative of the glucocorticoid Hydrocortisone (H714615). Hydrocortisone Hemisuccinate Sodium is used as an anti-inflammatory agent. Hydrocortisone Hemisuccinate Sodium is widely used in the treatment of asthma, e

REFERENCES

• Akatsuka, K. et al.: Mei. Yak. Daig. Ken. Kiyo, 5, 11 (1975)
• Tank, N.A. et al.: Res. J. Pharmac. Biol. Chem. Sci., 2, 817 (1975)