(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadeca-3,6-dien-14-yl benzoate

• ChemBase ID: 109420
• Molecular Formular: C26H30O3
• Molecular Mass: 390.5146
• Monoisotopic Mass: 390.21949482
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CC[C@@H]12)OC(=O)c1ccccc1
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C26H30O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,12,14,16,20-23H,8-11,13,15H2,1-2H3/t20-,21-,22-,23-,25-,26-/m0/s1
• InChIKey: QYOIZDDZJSQWGQ-IXKNJLPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadeca-3,6-dien-14-yl benzoate
• IUPAC Traditional name: (1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadeca-3,6-dien-14-yl benzoate
• Synonyms: 1,4-ANDROSTADIEN-17β-OL-3-ONE-17-BENZOATE

Database IDs

• CAS Number: 19041-66-8
• PubChem SID: 162096246
• PubChem CID: 14550546

CALCULATED PROPERTIES

• Acid pKa: 18.863604
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8585467
• LogD (pH = 7.4): 5.8585467
• Log P: 5.8585467
• Molar Refractivity: 115.3451 cm^3
• Polarizability: 44.577953 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05210985

MP Biomedicals Rare Chemical collection