12-(acetyloxy)-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-2-yl acetate

• ChemBase ID: 129039
• Molecular Formular: C22H14O10
• Molecular Mass: 438.34056
• Monoisotopic Mass: 438.05869665
• SMILES: CC(=O)Oc1c2c(c(c3c1c1cc(c(cc1o3)O)O)OC(=O)C)c1cc(c(cc1o2)O)O
• Canonical SMILES: CC(=O)Oc1c2oc3c(c2c(c2c1c1cc(O)c(cc1o2)O)OC(=O)C)cc(c(c3)O)O
• InChI: InChI=1S/C22H14O10/c1-7(23)29-19-17-9-3-11(25)13(27)5-15(9)32-22(17)20(30-8(2)24)18-10-4-12(26)14(28)6-16(10)31-21(18)19/h3-6,25-28H,1-2H3
• InChIKey: CCNILPFRYYKQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(acetyloxy)-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.0^3,^1^1.0^4,^9.0^1^4,^1^9]icosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-2-yl acetate
• IUPAC Traditional name: polyozellin
• Synonyms: Polyozellin

Database IDs

• CAS Number: 197703-46-1
• PubChem SID: 162223340
• PubChem CID: 382514
• CHEMBL: 458248
• Wikipedia Title: Polyozellin

CALCULATED PROPERTIES

• Acid pKa: 7.7990336
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.3273475
• LogD (pH = 7.4): 2.172864
• Log P: 2.329509
• Molar Refractivity: 106.584 cm^3
• Polarizability: 45.409977 Å^3
• Polar Surface Area: 159.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true