(4S,12E)-22-methoxy-4-methyl-20-(5-phenylfuran-2-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 226647
• Molecular Formular: C32H32O7
• Molecular Mass: 528.59228
• Monoisotopic Mass: 528.21480336
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(c1oc(cc1)c1ccccc1)CC(=O)O2)C
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)c1ccc(o1)c1ccccc1
• InChI: InChI=1S/C32H32O7/c1-20-10-9-15-23(33)14-8-4-7-13-22-18-27-30(31(36-2)29(22)32(35)37-20)24(19-28(34)39-27)26-17-16-25(38-26)21-11-5-3-6-12-21/h3,5-7,11-13,16-18,20,24H,4,8-10,14-15,19H2,1-2H3/b13-7+/t20-,24?/m0/s1
• InChIKey: HGCPLMZRWJCULX-NDKAOGDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-22-methoxy-4-methyl-20-(5-phenylfuran-2-yl)-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-(5-phenylfuran-2-yl)-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: 164282557
• PubChem CID: 71753805

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.056891
• LogD (pH = 7.4): 6.056891
• Log P: 6.056891
• Molar Refractivity: 147.3634 cm^3
• Polarizability: 57.80124 Å^3
• Polar Surface Area: 92.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds