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

• ChemBase ID: 206955
• Molecular Formular: C31H31N3O5
• Molecular Mass: 525.59494
• Monoisotopic Mass: 525.22637111
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(cc1)OC)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C31H31N3O5/c1-4-39-26-14-11-20(15-27(26)38-3)30-29-23(22-7-5-6-8-24(22)32-29)16-25-31(36)33(18-28(35)34(25)30)17-19-9-12-21(37-2)13-10-19/h5-15,25,30,32H,4,16-18H2,1-3H3/t25-,30?/m0/s1
• InChIKey: UDPRPWZHIHICPN-SUHMBNCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-ethoxy-3-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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-(4-ethoxy-3-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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: 164262865
• PubChem CID: 16401733

CALCULATED PROPERTIES

• Acid pKa: 15.169897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6243742
• LogD (pH = 7.4): 3.6243742
• Log P: 3.6243742
• Molar Refractivity: 147.0655 cm^3
• Polarizability: 57.950558 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds