2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl]-2-oxoethyl propanoate

• ChemBase ID: 167522
• Molecular Formular: C28H37ClO7
• Molecular Mass: 521.04218
• Monoisotopic Mass: 520.2227812
• SMILES: C1CC(=O)C=C2[C@]1([C@@]1([C@@H](C=C2)[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=CC2=CC(=O)CC[C@]12C)Cl)C(=O)COC(=O)CC
• InChI: InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h8-9,13,16,19-21,31H,6-7,10-12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
• InChIKey: LSJIADJGLCCRMG-XYWKZLDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,10S,11S,13S,14R,15S,17S)-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-6,8-dien-14-yl]-2-oxoethyl propanoate
• IUPAC Traditional name: 2-[(1R,2S,10S,11S,13S,14R,15S,17S)-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-6,8-dien-14-yl]-2-oxoethyl propanoate
• Synonyms: (11β,16β)-9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-4,6-diene-3,20-dione; 1,2-Dihydro-6,7-dehydrobeclometasone Dipropopionate; Δ6-1,2-Dihydro Beclomethasone Dipropionate

Database IDs

• PubChem SID: 162261655
• PubChem CID: 71316132

CALCULATED PROPERTIES

• Acid pKa: 13.85005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.068647
• LogD (pH = 7.4): 4.068647
• Log P: 4.068647
• Molar Refractivity: 134.8161 cm^3
• Polarizability: 53.098885 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D448405

An impurity of Beclomethasone Dipropionate (B131030).