2-[(1R,2S,8S,10S,11S,13S,14R,15S,17S)-8-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: 162751
• Molecular Formular: C28H36BrClO7
• Molecular Mass: 599.93824
• Monoisotopic Mass: 598.13329317
• SMILES: C1=CC(=O)C=C2[C@]1([C@@]1([C@@H](C[C@@H]2Br)[C@H]2[C@](C[C@@H]1O)([C@]([C@H](C2)C)(C(=O)COC(=O)CC)OC(=O)CC)C)Cl)C
• 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]2C[C@@H](C2=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)10-17-18-12-20(29)19-11-16(31)8-9-25(19,4)27(18,30)21(32)13-26(17,28)5/h8-9,11,15,17-18,20-21,32H,6-7,10,12-14H2,1-5H3/t15-,17-,18-,20-,21-,25-,26-,27-,28-/m0/s1
• InChIKey: BSGQBFGKJSUQPK-DXABFYDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,8S,10S,11S,13S,14R,15S,17S)-8-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,8S,10S,11S,13S,14R,15S,17S)-8-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: (6α,11β,16β)-6-Bromo-9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione; 6α-Bromobeclometasone Dipropionate; 6α-Bromo Beclomethasone Dipropionate

Database IDs

• CAS Number: 887130-69-0
• PubChem SID: 162256886
• PubChem CID: 71314215

CALCULATED PROPERTIES

• Acid pKa: 13.848259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7376685
• LogD (pH = 7.4): 4.737668
• Log P: 4.7376685
• Molar Refractivity: 142.3428 cm^3
• Polarizability: 55.87132 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B680135

An impurity of Beclomethasone Dipropionate (B131030).