1,3-dimethyl 5-{5-[(4S,12E)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl}benzene-1,3-dicarboxylate

• ChemBase ID: 228251
• Molecular Formular: C36H36O11
• Molecular Mass: 644.66444
• Monoisotopic Mass: 644.22576197
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(c1oc(c3cc(C(=O)OC)cc(C(=O)OC)c3)cc1)CC(=O)O2)C
• Canonical SMILES: COC(=O)c1cc(cc(c1)c1ccc(o1)C1CC(=O)Oc2c1c(OC)c1c(c2)/C=C/CCCC(=O)CCC[C@@H](OC1=O)C)C(=O)OC
• InChI: InChI=1S/C36H36O11/c1-20-9-8-12-25(37)11-7-5-6-10-21-18-29-32(33(42-2)31(21)36(41)45-20)26(19-30(38)47-29)28-14-13-27(46-28)22-15-23(34(39)43-3)17-24(16-22)35(40)44-4/h6,10,13-18,20,26H,5,7-9,11-12,19H2,1-4H3/b10-6+/t20-,26?/m0/s1
• InChIKey: NLFYVBDKFVPWQD-SCVDCDKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-{5-[(4S,12E)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl}benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-{5-[(4S,12E)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl}benzene-1,3-dicarboxylate

Database IDs

• PubChem SID: 164284161
• PubChem CID: 71755365

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.063845
• LogD (pH = 7.4): 6.063845
• Log P: 6.063845
• Molar Refractivity: 171.414 cm^3
• Polarizability: 66.690254 Å^3
• Polar Surface Area: 144.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds