14-ethyl-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-dien-5-one

• ChemBase ID: 127337
• Molecular Formular: C20H28O2
• Molecular Mass: 300.43512
• Monoisotopic Mass: 300.20893014
• SMILES: CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC
• Canonical SMILES: CCC1(O)CCC2C1(C)CCC1=C3CCC(=O)C=C3CCC21
• InChI: InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,17-18,22H,3-11H2,1-2H3
• InChIKey: JSMWPTHXKQWKBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-ethyl-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-5-one
• IUPAC Traditional name: ethyldienolone
• Synonyms: Ethyldienolone

Database IDs

• PubChem SID: 162221658
• PubChem CID: 60207904
• Wikipedia Title: Ethyldienolone

CALCULATED PROPERTIES

• Acid pKa: 19.07005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4192374
• LogD (pH = 7.4): 3.4192379
• Log P: 3.4192379
• Molar Refractivity: 89.7003 cm^3
• Polarizability: 34.86451 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true