14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one

• ChemBase ID: 109462
• Molecular Formular: C21H28O2
• Molecular Mass: 312.44582
• Monoisotopic Mass: 312.20893014
• SMILES: CC(=O)C1=CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
• Canonical SMILES: O=C1CCC2(C(=C1)CCC1C2CCC2(C1CC=C2C(=O)C)C)C
• InChI: InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3
• InChIKey: VRRHHTISESGZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one
• IUPAC Traditional name: 14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one
• Synonyms: 16-DEHYDROPROGESTERONE

Database IDs

• CAS Number: 1096-38-4
• PubChem SID: 162095168
• PubChem CID: 628507

CALCULATED PROPERTIES

• Acid pKa: 18.978724
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9989922
• LogD (pH = 7.4): 3.9989922
• Log P: 3.9989922
• Molar Refractivity: 93.5812 cm^3
• Polarizability: 36.159924 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211142

MP Biomedicals Rare Chemical collection