(8S)-2-(2,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 200980
• Molecular Formular: C27H25N3O5
• Molecular Mass: 471.5045
• Monoisotopic Mass: 471.17942092
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1occc1)c1c([nH]3)cccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccco1
• InChI: InChI=1S/C27H25N3O5/c1-33-16-9-10-19(23(12-16)34-2)26-25-20(18-7-3-4-8-21(18)28-25)13-22-27(32)29(15-24(31)30(22)26)14-17-6-5-11-35-17/h3-12,22,26,28H,13-15H2,1-2H3/t22-,26?/m0/s1
• InChIKey: PLQALGLXTNFLJE-CHQVSRGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(2,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164256890
• PubChem CID: 16399755

CALCULATED PROPERTIES

• Acid pKa: 15.167768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4854841
• LogD (pH = 7.4): 2.4854841
• Log P: 2.4854841
• Molar Refractivity: 128.2446 cm^3
• Polarizability: 50.45639 Å^3
• Polar Surface Area: 88.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds