2-[(1S,2R,10S,11S,14R,15S,17S)-5-ethoxy-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-yl]-2-oxoethyl acetate

• ChemBase ID: 159419
• Molecular Formular: C25H36O6
• Molecular Mass: 432.54974
• Monoisotopic Mass: 432.25118887
• SMILES: C1CC(=CC2=CC[C@@H]3[C@@H]([C@@]12C)[C@H](C[C@]1([C@H]3CC[C@@]1(C(=O)COC(=O)C)O)C)O)OCC
• Canonical SMILES: CCOC1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)[C@@H](O)C[C@]1([C@H]3CC[C@]1(O)C(=O)COC(=O)C)C
• InChI: InChI=1S/C25H36O6/c1-5-30-17-8-10-23(3)16(12-17)6-7-18-19-9-11-25(29,21(28)14-31-15(2)26)24(19,4)13-20(27)22(18)23/h6,12,18-20,22,27,29H,5,7-11,13-14H2,1-4H3/t18-,19-,20-,22+,23-,24-,25-/m0/s1
• InChIKey: LTZPBSFTQWYRFP-WEXULQILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S,17S)-5-ethoxy-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14R,15S,17S)-5-ethoxy-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-yl]-2-oxoethyl acetate
• Synonyms: 3-Ethoxy-11β,17,21-trihydroxy-pregna-3,5-dien-20-one 21-Acetate; (11β)-21-(Acetyloxy)-3-ethoxy-11,17-dihydroxy-pregna-3,5-dien-20-one

Database IDs

• CAS Number: 56736-68-6
• PubChem SID: 162253554
• PubChem CID: 12070306

CALCULATED PROPERTIES

• Acid pKa: 12.61021
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8167237
• LogD (pH = 7.4): 1.8167211
• Log P: 1.8167237
• Molar Refractivity: 118.5961 cm^3
• Polarizability: 46.168903 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - A187460

Glucocorticoid.