(8S)-6-cyclooctyl-2-(2,5-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 200593
• Molecular Formular: C30H35N3O4
• Molecular Mass: 501.6166
• Monoisotopic Mass: 501.26275662
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCCCCC1)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCCCCC1)OC
• InChI: InChI=1S/C30H35N3O4/c1-36-20-14-15-26(37-2)23(16-20)29-28-22(21-12-8-9-13-24(21)31-28)17-25-30(35)32(18-27(34)33(25)29)19-10-6-4-3-5-7-11-19/h8-9,12-16,19,25,29,31H,3-7,10-11,17-18H2,1-2H3/t25-,29?/m0/s1
• InChIKey: MJXIWAFILDJONL-GMMLNUAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclooctyl-2-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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: 164256503
• PubChem CID: 16399670

CALCULATED PROPERTIES

• Acid pKa: 15.167742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.389172
• LogD (pH = 7.4): 4.389172
• Log P: 4.389172
• Molar Refractivity: 141.4573 cm^3
• Polarizability: 56.16198 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds