(1'S,2R,2'R,10'S,11'S,15'S,17'S)-17'-hydroxy-6-methoxy-2',15'-dimethyl-6-propylspiro[1,5-dioxane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-ene-3,5'-dione

• ChemBase ID: 170054
• Molecular Formular: C26H38O6
• Molecular Mass: 446.57632
• Monoisotopic Mass: 446.26683894
• SMILES: C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@@]1(CC2)OC(OCC1=O)(CCC)OC)C)C
• Canonical SMILES: CCCC1(OC)OCC(=O)[C@@]2(O1)CC[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)CC[C@]21C
• InChI: InChI=1S/C26H38O6/c1-5-10-26(30-4)31-15-21(29)25(32-26)12-9-19-18-7-6-16-13-17(27)8-11-23(16,2)22(18)20(28)14-24(19,25)3/h13,18-20,22,28H,5-12,14-15H2,1-4H3/t18-,19-,20-,22+,23-,24-,25-,26?/m0/s1
• InChIKey: MGRPTSVAIQEMIV-KAUWDTBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2R,2'R,10'S,11'S,15'S,17'S)-17'-hydroxy-6-methoxy-2',15'-dimethyl-6-propylspiro[1,5-dioxane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-ene-3,5'-dione
• IUPAC Traditional name: (1'S,2R,2'R,10'S,11'S,15'S,17'S)-17'-hydroxy-6-methoxy-2',15'-dimethyl-6-propylspiro[1,5-dioxane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-ene-3,5'-dione
• Synonyms: Cortisol Cyclic 17,21-(Methyl Orthobutyrate); Orthobutyric Acid Methyl Ester Cyclic 17,21-Ester with Cortisol; Hydrocortisone 17,21-Methyl Orthobutyrate

Database IDs

• CAS Number: 13609-63-7
• PubChem SID: 164225964
• PubChem CID: 22805281

CALCULATED PROPERTIES

• Acid pKa: 14.890039
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.2826834
• LogD (pH = 7.4): 4.2826834
• Log P: 4.2826834
• Molar Refractivity: 120.3424 cm^3
• Polarizability: 47.60041 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H714655

A Hydrocortisone (H714615) derivative used in the preparation of anti-inflammatory agents.