(1S,2R,10S,11S,14R,15S)-14-[2-(1-ethoxyethoxy)(2H2)acetyl]-14-hydroxy-2,15-dimethyl(1,4,4,8,8,16,16-2H7)tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,17-dione

• ChemBase ID: 168341
• Molecular Formular: C25H36O6
• Molecular Mass: 432.54974
• Monoisotopic Mass: 432.25118887
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1=O)([C@](CC2)(C(=O)COC(OCC)C)O)C)C
• Canonical SMILES: CCOC(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C25H36O6/c1-5-30-15(2)31-14-21(28)25(29)11-9-19-18-7-6-16-12-17(26)8-10-23(16,3)22(18)20(27)13-24(19,25)4/h12,15,18-19,22,29H,5-11,13-14H2,1-4H3/t15?,18-,19-,22?,23-,24-,25-/m0/s1
• InChIKey: LYFRAIJVPVCMLJ-GEXHGAJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15S)-14-[2-(1-ethoxyethoxy)(^2H₂)acetyl]-14-hydroxy-2,15-dimethyl(1,4,4,8,8,16,16-^2H₇)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione
• IUPAC Traditional name: (1S,2R,10S,11S,14R,15S)-14-[2-(1-ethoxyethoxy)(^2H₂)acetyl]-14-hydroxy-2,15-dimethyl(1,4,4,8,8,16,16-^2H₇)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione
• Synonyms: 17,21-Dihydroxy-21-O-(1-ethoxy)ethyl-pregn-4-ene-3,11,20-trione-d9; 21-O-(1-Ethoxy)ethyl Cortisone-d9

Database IDs

• PubChem SID: 162262473
• PubChem CID: 71316515

CALCULATED PROPERTIES

• Acid pKa: 12.604846
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9532735
• LogD (pH = 7.4): 2.9532707
• Log P: 2.9532735
• Molar Refractivity: 116.6699 cm^3
• Polarizability: 45.87089 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Pale Yellow Viscous Mass

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - E891992

Labelled Cortisone (C696500) derivative. Glucocorticoid, anti-inflammatory agent.