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

• ChemBase ID: 228183
• Molecular Formular: C37H40O8
• Molecular Mass: 612.7087
• Monoisotopic Mass: 612.27231824
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(CC(=O)O2)c1ccc(cc1)OCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCOc1ccc(cc1)C1CC(=O)Oc2c1c(OC)c1c(c2)/C=C/CCCC(=O)CCC[C@@H](OC1=O)C
• InChI: InChI=1S/C37H40O8/c1-24-8-7-11-28(38)10-6-4-5-9-27-22-32-35(36(42-3)34(27)37(40)44-24)31(23-33(39)45-32)26-14-18-30(19-15-26)43-21-20-25-12-16-29(41-2)17-13-25/h5,9,12-19,22,24,31H,4,6-8,10-11,20-21,23H2,1-3H3/b9-5+/t24-,31?/m0/s1
• InChIKey: LOATVDFDJZVZRM-WAWZKAQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-22-methoxy-20-{4-[2-(4-methoxyphenyl)ethoxy]phenyl}-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-[2-(4-methoxyphenyl)ethoxy]phenyl}-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: 164284093
• PubChem CID: 71755299

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.2051635
• LogD (pH = 7.4): 7.2051635
• Log P: 7.2051635
• Molar Refractivity: 172.1758 cm^3
• Polarizability: 66.38371 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds