14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,17-dione

• ChemBase ID: 131673
• Molecular Formular: C21H28O3
• Molecular Mass: 328.44522
• Monoisotopic Mass: 328.20384476
• SMILES: CC(=O)C1CCC2C1(CC(=O)C1C2CCC2=CC(=O)CCC12C)C
• Canonical SMILES: O=C1CCC2(C(=C1)CCC1C2C(=O)CC2(C1CCC2C(=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
• InChIKey: WKAVAGKRWFGIEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione
• IUPAC Traditional name: 11-ketoprogesterone
• Synonyms: 4-Pregnene-3,11,20-trione; 11-Ketoprogesterone

Database IDs

• CAS Number: 516-15-4
• EC Number: 208-222-1
• MDL Number: MFCD00021110
• PubChem SID: 162225950
• PubChem CID: 630005

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

• RTECS: TU5513000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310