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

• ChemBase ID: 204112
• Molecular Formular: C31H37N3O4
• Molecular Mass: 515.64318
• Monoisotopic Mass: 515.27840668
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCCCCC1)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCCCCC1
• InChI: InChI=1S/C31H37N3O4/c1-3-38-26-16-15-20(17-27(26)37-2)30-29-23(22-13-9-10-14-24(22)32-29)18-25-31(36)33(19-28(35)34(25)30)21-11-7-5-4-6-8-12-21/h9-10,13-17,21,25,30,32H,3-8,11-12,18-19H2,1-2H3/t25-,30?/m0/s1
• InChIKey: LDXBJCZFVBHSOH-SUHMBNCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclooctyl-2-(4-ethoxy-3-methoxyphenyl)-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-cyclooctyl-2-(4-ethoxy-3-methoxyphenyl)-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: 164260022
• PubChem CID: 16401058

CALCULATED PROPERTIES

• Acid pKa: 15.169901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7459803
• LogD (pH = 7.4): 4.7459803
• Log P: 4.7459803
• Molar Refractivity: 146.2059 cm^3
• Polarizability: 58.007053 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds