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

• ChemBase ID: 226906
• Molecular Formular: C28H30O6
• Molecular Mass: 462.5342
• Monoisotopic Mass: 462.20423868
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(CC(=O)O2)c1ccccc1)C
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)c1ccccc1
• InChI: InChI=1S/C28H30O6/c1-18-10-9-15-21(29)14-8-4-7-13-20-16-23-26(27(32-2)25(20)28(31)33-18)22(17-24(30)34-23)19-11-5-3-6-12-19/h3,5-7,11-13,16,18,22H,4,8-10,14-15,17H2,1-2H3/b13-7+/t18-,22?/m0/s1
• InChIKey: KAIDUUNCYDXEDE-AGJAPPDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-22-methoxy-4-methyl-20-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: (4S,12E)-22-methoxy-4-methyl-20-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: 164282816
• PubChem CID: 71754053

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.507372
• LogD (pH = 7.4): 5.507372
• Log P: 5.507372
• Molar Refractivity: 129.8818 cm^3
• Polarizability: 49.990856 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds