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-3,6-dien-14-yl]-2-oxoethyl butanoate

• ChemBase ID: 161169
• Molecular Formular: C29H39ClO7
• Molecular Mass: 535.06876
• Monoisotopic Mass: 534.23843127
• 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)CCC)OC(=O)CC)C)Cl)C
• Canonical SMILES: CCCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[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
• InChI: InChI=1S/C29H39ClO7/c1-6-8-25(35)36-16-23(33)29(37-24(34)7-2)17(3)13-21-20-10-9-18-14-19(31)11-12-26(18,4)28(20,30)22(32)15-27(21,29)5/h11-12,14,17,20-22,32H,6-10,13,15-16H2,1-5H3/t17-,20-,21-,22-,26-,27-,28-,29-/m0/s1
• InChIKey: NDBWCPDPUWRWLM-REGDIAEZSA-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-3,6-dien-14-yl]-2-oxoethyl butanoate
• 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-3,6-dien-14-yl]-2-oxoethyl butanoate
• Synonyms: (11β,16β)-9-Chloro-11-hydroxy-16-methyl-21-(1-oxobutoxyloxy)-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-Butyrate 17-Propionate; Beclomethasone 21-Butyrate 17-Propionate

Database IDs

• PubChem SID: 162255304
• PubChem CID: 71313647

CALCULATED PROPERTIES

• Acid pKa: 13.850515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.872961
• LogD (pH = 7.4): 4.8729606
• Log P: 4.872961
• Molar Refractivity: 139.3938 cm^3
• Polarizability: 54.931236 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B131020

An impurity of Beclomethasone Dipropionate (B131030).