(4S,12E)-22-methoxy-20-[4-methoxy-3-(propan-2-yloxy)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: 227061
• Molecular Formular: C32H38O8
• Molecular Mass: 550.63932
• Monoisotopic Mass: 550.25666818
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(c1cc(OC(C)C)c(cc1)OC)CC(=O)O2)C
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)c1ccc(c(c1)OC(C)C)OC
• InChI: InChI=1S/C32H38O8/c1-19(2)38-26-16-21(14-15-25(26)36-4)24-18-28(34)40-27-17-22-11-7-6-8-12-23(33)13-9-10-20(3)39-32(35)29(22)31(37-5)30(24)27/h7,11,14-17,19-20,24H,6,8-10,12-13,18H2,1-5H3/b11-7+/t20-,24?/m0/s1
• InChIKey: FGJBFSPYUZKUJZ-QQNHLCPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-22-methoxy-20-[4-methoxy-3-(propan-2-yloxy)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)-20-(3-isopropoxy-4-methoxyphenyl)-22-methoxy-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: 164282971
• PubChem CID: 71754199

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.965412
• LogD (pH = 7.4): 5.965412
• Log P: 5.965412
• Molar Refractivity: 151.9756 cm^3
• Polarizability: 58.72379 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds