(1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl pentanoate

• ChemBase ID: 130743
• Molecular Formular: C26H38O6
• Molecular Mass: 446.57632
• Monoisotopic Mass: 446.26683894
• SMILES: CCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O)C)C(=O)CO
• Canonical SMILES: CCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)CO
• InChI: InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1
• InChIKey: FZCHYNWYXKICIO-FZNHGJLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl pentanoate
• IUPAC Traditional name: hydrocortisone 17-valerate
• Synonyms: 11β,17,21-Trihydroxypregn-4-ene-3,20-dione 17-valerate; Cortisol 17-valerate; Hydrocortisone 17-valerate; 氢化可的松 17-戊酸酯

Database IDs

• CAS Number: 57524-89-7
• EC Number: 260-786-8
• MDL Number: MFCD00083365
• PubChem SID: 162225021; 24895689
• PubChem CID: 5282494

CALCULATED PROPERTIES

• Acid pKa: 13.74823
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.305965
• LogD (pH = 7.4): 3.3059647
• Log P: 3.305965
• Molar Refractivity: 120.3804 cm^3
• Polarizability: 47.6359 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Grade: analytical standard, for drug analysis