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

• ChemBase ID: 226580
• Molecular Formular: C31H36O9
• Molecular Mass: 552.61214
• Monoisotopic Mass: 552.23593273
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(c1c(c(c(cc1)OC)OC)OC)CC(=O)O2)C
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C31H36O9/c1-18-10-9-13-20(32)12-8-6-7-11-19-16-24-27(30(38-5)26(19)31(34)39-18)22(17-25(33)40-24)21-14-15-23(35-2)29(37-4)28(21)36-3/h7,11,14-16,18,22H,6,8-10,12-13,17H2,1-5H3/b11-7+/t18-,22?/m0/s1
• InChIKey: NYQVJYMQTWOVDD-GPTYSRPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-22-methoxy-4-methyl-20-(2,3,4-trimethoxyphenyl)-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-(2,3,4-trimethoxyphenyl)-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: 164282490
• PubChem CID: 71753742

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.034358
• LogD (pH = 7.4): 5.034358
• Log P: 5.034358
• Molar Refractivity: 149.2714 cm^3
• Polarizability: 57.585575 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds