15-acetyl-14-hydroxytetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one

• ChemBase ID: 191373
• Molecular Formular: C19H12O3
• Molecular Mass: 288.29678
• Monoisotopic Mass: 288.07864424
• SMILES: c12c3c4c(C(=O)c1cccc2c(c(c3)C(=O)C)O)cccc4
• Canonical SMILES: CC(=O)c1cc2c3ccccc3C(=O)c3c2c(c1O)ccc3
• InChI: InChI=1S/C19H12O3/c1-10(20)15-9-16-11-5-2-3-6-12(11)18(21)13-7-4-8-14(17(13)16)19(15)22/h2-9,22H,1H3
• InChIKey: USRLSCDPALRBRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-acetyl-14-hydroxytetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
• IUPAC Traditional name: 15-acetyl-14-hydroxytetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one

Database IDs

• PubChem SID: 164247283
• PubChem CID: 5794871

CALCULATED PROPERTIES

• Acid pKa: 9.105947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0000305
• LogD (pH = 7.4): 3.9917412
• Log P: 4.0001373
• Molar Refractivity: 84.5456 cm^3
• Polarizability: 34.54484 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds