(1R,2S,10S,11S,13S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl propanoate

• ChemBase ID: 161168
• Molecular Formular: C27H35ClO7
• Molecular Mass: 507.0156
• Monoisotopic Mass: 506.20713114
• SMILES: C1=CC(=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)C)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]2CCC2=CC(=O)C=C[C@]12C)Cl)C(=O)COC(=O)C
• InChI: InChI=1S/C27H35ClO7/c1-6-23(33)35-27(22(32)14-34-16(3)29)15(2)11-20-19-8-7-17-12-18(30)9-10-24(17,4)26(19,28)21(31)13-25(20,27)5/h9-10,12,15,19-21,31H,6-8,11,13-14H2,1-5H3/t15-,19-,20-,21-,24-,25-,26-,27-/m0/s1
• InChIKey: DUDHWBQNKRZOEW-JLWJLQCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,10S,11S,13S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl propanoate
• IUPAC Traditional name: (1R,2S,10S,11S,13S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl propanoate
• Synonyms: (11β,16β)-21-(acetyloxy)-9-chloro-11-hydroxy-16-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione; 9-Chloro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione 21-Acetate 17-Propionate; Beclomethasone 21-Acetate 17-Propionate

Database IDs

• CAS Number: 5534-08-7
• PubChem SID: 162255303
• PubChem CID: 11179692

CALCULATED PROPERTIES

• Acid pKa: 13.850494
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7278564
• LogD (pH = 7.4): 3.7278562
• Log P: 3.7278564
• Molar Refractivity: 130.1659 cm^3
• Polarizability: 51.2674 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B131015

An impurity of Beclomethasone Dipropionate (B131030).