(1S,2R,10S,11S,13S,14S,15S)-14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

• ChemBase ID: 110225
• Molecular Formular: C22H32O2
• Molecular Mass: 328.48828
• Monoisotopic Mass: 328.24023026
• SMILES: [C@@H]12CCC3=CC(=O)CC[C@]3(C)[C@H]1CC[C@]1(C)[C@H]([C@@H](C)C[C@@H]21)C(=O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@@H]2C(=O)C)C)C)C
• InChI: InChI=1S/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h12-13,17-20H,5-11H2,1-4H3/t13-,17+,18-,19-,20+,21-,22-/m0/s1
• InChIKey: JYYRDDFNMDZIIP-HQJDTPGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,13S,14S,15S)-14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
• IUPAC Traditional name: 16β-methylprogesterone
• Synonyms: 16-β-METHYL-4-PREGNEN-3,20-DIONE

Database IDs

• CAS Number: 1424-09-5
• PubChem SID: 162095422
• PubChem CID: 11954141

CALCULATED PROPERTIES

• Acid pKa: 18.904993
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4356236
• LogD (pH = 7.4): 4.4356236
• Log P: 4.4356236
• Molar Refractivity: 97.2539 cm^3
• Polarizability: 38.242718 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214183

MP Biomedicals Rare Chemical collection