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

• ChemBase ID: 203294
• Molecular Formular: C26H29N3O5
• Molecular Mass: 463.52556
• Monoisotopic Mass: 463.21072104
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC(OC)OC)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC(OC)OC
• InChI: InChI=1S/C26H29N3O5/c1-4-34-21-12-8-6-10-17(21)25-24-18(16-9-5-7-11-19(16)27-24)13-20-26(31)28(14-22(30)29(20)25)15-23(32-2)33-3/h5-12,20,23,25,27H,4,13-15H2,1-3H3/t20-,25?/m0/s1
• InChIKey: UBLUTAJDFBCDIL-JINQPTGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2,2-dimethoxyethyl)-2-(2-ethoxyphenyl)-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)-6-(2,2-dimethoxyethyl)-2-(2-ethoxyphenyl)-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: 164259204
• PubChem CID: 16400655

CALCULATED PROPERTIES

• Acid pKa: 15.167773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4471705
• LogD (pH = 7.4): 2.4471705
• Log P: 2.4471705
• Molar Refractivity: 126.3511 cm^3
• Polarizability: 50.232826 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds