2-[(1R,2S,10S,11S,13S,14R,15S,17S)-4-bromo-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

• ChemBase ID: 162750
• Molecular Formular: C28H36BrClO7
• Molecular Mass: 599.93824
• Monoisotopic Mass: 598.13329317
• SMILES: C1=C(C(=O)C=C2[C@]1([C@@]1([C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@]([C@H](C2)C)(C(=O)COC(=O)CC)OC(=O)CC)C)Cl)C)Br
• Canonical SMILES: CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C(=C[C@]12C)Br)Cl)C(=O)COC(=O)CC
• InChI: InChI=1S/C28H36BrClO7/c1-6-23(34)36-14-22(33)28(37-24(35)7-2)15(3)10-18-17-9-8-16-11-20(31)19(29)12-25(16,4)27(17,30)21(32)13-26(18,28)5/h11-12,15,17-18,21,32H,6-10,13-14H2,1-5H3/t15-,17-,18-,21-,25-,26-,27-,28-/m0/s1
• InChIKey: XPLMMPLHIXHNOX-SZOXAQLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,10S,11S,13S,14R,15S,17S)-4-bromo-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate
• IUPAC Traditional name: 2-[(1R,2S,10S,11S,13S,14R,15S,17S)-4-bromo-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate
• Synonyms: (11β,16β)-2-Bromo-9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione; 2-Bromobeclometasone Dipropionate; 2-Bromo Beclomethasone Dipropionate

Database IDs

• CAS Number: 1204582-47-7
• PubChem SID: 162256885
• PubChem CID: 71314214

CALCULATED PROPERTIES

• Acid pKa: 13.850455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9820523
• LogD (pH = 7.4): 4.9820523
• Log P: 4.9820523
• Molar Refractivity: 142.4021 cm^3
• Polarizability: 55.88889 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B680130

An impurity of Beclomethasone Dipropionate (B131030).