(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,17-dione

• ChemBase ID: 102551
• Molecular Formular: C21H28O3
• Molecular Mass: 328.44522
• Monoisotopic Mass: 328.20384476
• SMILES: O=C(C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-17,19H,4-9,11H2,1-3H3/t15-,16+,17-,19+,20-,21+/m0/s1
• InChIKey: WKAVAGKRWFGIEA-DADBAOPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,17-dione
• IUPAC Traditional name: 11-ketoprogesterone
• Synonyms: Δ^4-Pregnen-3,11,20-trione; 11-KETOPROGESTERONE

Database IDs

• CAS Number: 516-15-4
• EC Number: 208-222-1
• PubChem SID: 162090275
• PubChem CID: 94166

CALCULATED PROPERTIES

• Acid pKa: 18.783344
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.225354
• LogD (pH = 7.4): 3.225354
• Log P: 3.225354
• Molar Refractivity: 93.3726 cm^3
• Polarizability: 36.46743 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: TU5513000

DETAILS

MP Biomedicals - 02102113

White crystals