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

• ChemBase ID: 226754
• Molecular Formular: C33H34O7
• Molecular Mass: 542.61886
• Monoisotopic Mass: 542.23045343
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(c1c3c(c(cc1)OC)cccc3)CC(=O)O2)C
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C33H34O7/c1-20-10-9-13-22(34)12-6-4-5-11-21-18-28-31(32(38-3)30(21)33(36)39-20)26(19-29(35)40-28)24-16-17-27(37-2)25-15-8-7-14-23(24)25/h5,7-8,11,14-18,20,26H,4,6,9-10,12-13,19H2,1-3H3/b11-5+/t20-,26?/m0/s1
• InChIKey: NZUWOTQTOXARRB-GCNBCAHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-22-methoxy-20-(4-methoxynaphthalen-1-yl)-4-methyl-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-20-(4-methoxynaphthalen-1-yl)-4-methyl-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: 164282664
• PubChem CID: 71753907

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.339177
• LogD (pH = 7.4): 6.339177
• Log P: 6.339177
• Molar Refractivity: 152.7952 cm^3
• Polarizability: 60.008007 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds