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

• ChemBase ID: 201970
• Molecular Formular: C24H25N3O5
• Molecular Mass: 435.4724
• Monoisotopic Mass: 435.17942092
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCO)c1c([nH]3)cccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: OCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O5/c1-31-14-7-8-16(20(11-14)32-2)23-22-17(15-5-3-4-6-18(15)25-22)12-19-24(30)26(9-10-28)13-21(29)27(19)23/h3-8,11,19,23,25,28H,9-10,12-13H2,1-2H3/t19-,23?/m0/s1
• InChIKey: OTKJRFPKWCKFIY-HSTJUUNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,4-dimethoxyphenyl)-6-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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: 164257880
• PubChem CID: 16399973

CALCULATED PROPERTIES

• Acid pKa: 15.023787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0106623
• LogD (pH = 7.4): 1.0106623
• Log P: 1.0106623
• Molar Refractivity: 117.5334 cm^3
• Polarizability: 46.464535 Å^3
• Polar Surface Area: 95.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds