1-[9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]ethan-1-one

• ChemBase ID: 126449
• Molecular Formular: C26H30O14
• Molecular Mass: 566.508
• Monoisotopic Mass: 566.16355564
• SMILES: OC1C(O)C(O)C(OC1CO)OC1C2C(C)(C(=O)C)OC1(c1cc(OC)c(c(c1)O)O)Oc1c2c(O)cc(O)c1
• Canonical SMILES: OCC1OC(OC2C3c4c(O)cc(cc4OC2(OC3(C)C(=O)C)c2cc(O)c(c(c2)OC)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C26H30O14/c1-9(28)25(2)18-17-12(30)6-11(29)7-14(17)39-26(40-25,10-4-13(31)19(32)15(5-10)36-3)23(18)38-24-22(35)21(34)20(33)16(8-27)37-24/h4-7,16,18,20-24,27,29-35H,8H2,1-3H3
• InChIKey: ADFRCNLBRJARNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0^2,^7]dodeca-2(7),3,5-trien-11-yl]ethan-1-one
• IUPAC Traditional name: castavinol C3
• Synonyms: Castavinol C3

Database IDs

• PubChem SID: 162220783
• PubChem CID: 57515151
• Wikipedia Title: Castavinol_C3

CALCULATED PROPERTIES

• Acid pKa: 8.826189
• H Acceptors: 14
• H Donor: 8
• LogD (pH = 5.5): 0.26059806
• LogD (pH = 7.4): 0.24479143
• Log P: 0.26080158
• Molar Refractivity: 131.2292 cm^3
• Polarizability: 52.28324 Å^3
• Polar Surface Area: 225.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false