chloromethyl (1S,2R,10S,11S,14S,15S,17S)-14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-14-carboxylate

• ChemBase ID: 287312
• Molecular Formular: C24H31ClO7
• Molecular Mass: 466.95174
• Monoisotopic Mass: 466.17583101
• SMILES: O=C([C@]1(OC(=O)OCC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)OCCl
• Canonical SMILES: ClCOC(=O)[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)OC(=O)OCC
• InChI: InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24+/m0/s1
• InChIKey: DMKSVUSAATWOCU-ICASLIHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloromethyl (1S,2R,10S,11S,14S,15S,17S)-14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-14-carboxylate
• IUPAC Traditional name: chloromethyl (1S,2R,10S,11S,14S,15S,17S)-14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-14-carboxylate
• Synonyms: Loteprednol etabonate

Database IDs

• CAS Number: 82034-46-6
• MDL Number: MFCD00870765
• PubChem SID: 180672843
• PubChem CID: 18644062

CALCULATED PROPERTIES

• Acid pKa: 14.879642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.937488
• LogD (pH = 7.4): 3.9374878
• Log P: 3.937488
• Molar Refractivity: 118.1722 cm^3
• Polarizability: 46.392654 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%