{14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl}methyl butanoate

• ChemBase ID: 127739
• Molecular Formular: C24H36O5
• Molecular Mass: 404.53964
• Monoisotopic Mass: 404.25627425
• SMILES: CCCC(=O)OCC1(CCC2C1(CC(C1C2CCC2=CC(=O)CCC12C)O)C)O
• Canonical SMILES: CCCC(=O)OCC1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C
• InChI: InChI=1S/C24H36O5/c1-4-5-20(27)29-14-24(28)11-9-18-17-7-6-15-12-16(25)8-10-22(15,2)21(17)19(26)13-23(18,24)3/h12,17-19,21,26,28H,4-11,13-14H2,1-3H3
• InChIKey: QVZHJTWKTBJCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl}methyl butanoate
• IUPAC Traditional name: hydrocortisone-21-butyrate
• Synonyms: Hydrocortisone 21-butyrate

Database IDs

• CAS Number: 6677-99-2
• PubChem SID: 162222057
• PubChem CID: 71308219; 23144
• Chemspider ID: 21477349
• Wikipedia Title: Hydrocortisone_21-butyrate

CALCULATED PROPERTIES

• Acid pKa: 13.5599375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8765552
• LogD (pH = 7.4): 2.8765547
• Log P: 2.8765552
• Molar Refractivity: 110.5836 cm^3
• Polarizability: 43.86505 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true