(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-14-[2-(1-ethoxyethoxy)acetyl]-14,17-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase ID: 168337
• Molecular Formular: C26H37ClO6
• Molecular Mass: 481.02138
• Monoisotopic Mass: 480.22786658
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1C[C@@H]([C@@]2(C(=O)COC(OCC)C)O)C)C)O)Cl)C
• Canonical SMILES: CCOC(OCC(=O)[C@@]1(O)[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
• InChI: InChI=1S/C26H37ClO6/c1-6-32-16(3)33-14-22(30)26(31)15(2)11-20-19-8-7-17-12-18(28)9-10-23(17,4)25(19,27)21(29)13-24(20,26)5/h9-10,12,15-16,19-21,29,31H,6-8,11,13-14H2,1-5H3/t15-,16?,19-,20-,21-,23-,24-,25-,26-/m0/s1
• InChIKey: RLNQDLKMYGWRFP-RHQSFFEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-14-[2-(1-ethoxyethoxy)acetyl]-14,17-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC Traditional name: (1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-14-[2-(1-ethoxyethoxy)acetyl]-14,17-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• Synonyms: 21-(1-Ethoxyethyl) Beclomethasone

Database IDs

• PubChem SID: 162262469
• PubChem CID: 71316512

CALCULATED PROPERTIES

• Acid pKa: 12.454808
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4376626
• LogD (pH = 7.4): 3.4376588
• Log P: 3.4376626
• Molar Refractivity: 127.4311 cm^3
• Polarizability: 49.861603 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - E891930

Protected Beclomethasone derivative.