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

• ChemBase ID: 227302
• Molecular Formular: C29H32O7
• Molecular Mass: 492.56018
• Monoisotopic Mass: 492.21480336
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(c1c(OC)cccc1)CC(=O)O2)C
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)c1ccccc1OC
• InChI: InChI=1S/C29H32O7/c1-18-10-9-13-20(30)12-6-4-5-11-19-16-24-27(28(34-3)26(19)29(32)35-18)22(17-25(31)36-24)21-14-7-8-15-23(21)33-2/h5,7-8,11,14-16,18,22H,4,6,9-10,12-13,17H2,1-3H3/b11-5+/t18-,22?/m0/s1
• InChIKey: MXWBUYXEGQEVJQ-XAQRQLDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-22-methoxy-20-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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: 164283212
• PubChem CID: 71754432

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.3497005
• LogD (pH = 7.4): 5.3497005
• Log P: 5.3497005
• Molar Refractivity: 136.345 cm^3
• Polarizability: 52.51699 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