(4S,12E)-20-(3,5-dimethoxyphenyl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 226762
• Molecular Formular: C30H34O8
• Molecular Mass: 522.58616
• Monoisotopic Mass: 522.22536805
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(c1cc(cc(c1)OC)OC)CC(=O)O2)C
• Canonical SMILES: COc1cc(OC)cc(c1)C1CC(=O)Oc2c1c(OC)c1c(c2)/C=C/CCCC(=O)CCC[C@@H](OC1=O)C
• InChI: InChI=1S/C30H34O8/c1-18-9-8-12-21(31)11-7-5-6-10-19-15-25-28(29(36-4)27(19)30(33)37-18)24(17-26(32)38-25)20-13-22(34-2)16-23(14-20)35-3/h6,10,13-16,18,24H,5,7-9,11-12,17H2,1-4H3/b10-6+/t18-,24?/m0/s1
• InChIKey: WWDYCOGKPCWXLX-MCTMBOQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-20-(3,5-dimethoxyphenyl)-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
• IUPAC Traditional name: (4S,12E)-20-(3,5-dimethoxyphenyl)-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: 164282672
• PubChem CID: 71753914

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.192029
• LogD (pH = 7.4): 5.192029
• Log P: 5.192029
• Molar Refractivity: 142.8082 cm^3
• Polarizability: 55.04763 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds