14-oxahexacyclo[13.9.3.210,13.02,7.018,26.021,25]nonacosa-1(24),2,4,6,10,12,15,17,21(25),22,26,28-dodecaene-5,16,24-triol

• ChemBase ID: 126454
• Molecular Formular: C28H22O4
• Molecular Mass: 422.47188
• Monoisotopic Mass: 422.15180918
• SMILES: c1cc2ccc1CCc1cc(ccc1c1c(ccc3c1c1cc(c(cc1CC3)O)O2)O)O
• Canonical SMILES: Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc3c4c2c(O)ccc4CCc3cc1O
• InChI: InChI=1S/C28H22O4/c29-20-8-11-22-18(13-20)4-1-16-2-9-21(10-3-16)32-26-15-23-19(14-25(26)31)6-5-17-7-12-24(30)28(22)27(17)23/h2-3,7-15,29-31H,1,4-6H2
• InChIKey: URQGPPCZQAUJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-oxahexacyclo[13.9.3.2^1^0,^1^3.0^2,^7.0^1^8,^2^6.0^2^1,^2^5]nonacosa-1(24),2,4,6,10,12,15,17,21(25),22,26,28-dodecaene-5,16,24-triol
• IUPAC Traditional name: 14-oxahexacyclo[13.9.3.2^1^0,^1^3.0^2,^7.0^1^8,^2^6.0^2^1,^2^5]nonacosa-1(24),2,4,6,10,12,15,17,21(25),22,26,28-dodecaene-5,16,24-triol
• Synonyms: Cavicularin

Database IDs

• CAS Number: 178734-41-3
• PubChem SID: 162220788
• PubChem CID: 71308173
• Chemspider ID: 26323925
• Wikipedia Title: Cavicularin

CALCULATED PROPERTIES

• Acid pKa: 8.3405695
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 6.982899
• LogD (pH = 7.4): 6.936425
• Log P: 6.9835215
• Molar Refractivity: 125.0743 cm^3
• Polarizability: 50.03555 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false