(12E)-22-hydroxy-4-methyl-20-[4-(methylsulfanyl)phenyl]-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 226993
• Molecular Formular: C28H30O6S
• Molecular Mass: 494.5992
• Monoisotopic Mass: 494.17630968
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(CC(=O)O2)c1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C28H30O6S/c1-17-7-6-10-20(29)9-5-3-4-8-19-15-23-26(27(31)25(19)28(32)33-17)22(16-24(30)34-23)18-11-13-21(35-2)14-12-18/h4,8,11-15,17,22,31H,3,5-7,9-10,16H2,1-2H3/b8-4+
• InChIKey: QCSIKCTWVCXWFQ-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-4-methyl-20-[4-(methylsulfanyl)phenyl]-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• IUPAC Traditional name: (12E)-22-hydroxy-4-methyl-20-[4-(methylsulfanyl)phenyl]-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

Database IDs

• PubChem SID: 164282903
• PubChem CID: 71754135

CALCULATED PROPERTIES

• Acid pKa: 8.926178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.6395335
• LogD (pH = 7.4): 6.6270666
• Log P: 6.6396947
• Molar Refractivity: 138.1584 cm^3
• Polarizability: 52.963573 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds