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

• ChemBase ID: 196268
• Molecular Formular: C31H31N3O5
• Molecular Mass: 525.59494
• Monoisotopic Mass: 525.22637111
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1ccccc1)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1ccccc1
• InChI: InChI=1S/C31H31N3O5/c1-37-25-15-20(16-26(38-2)30(25)39-3)29-28-22(21-11-7-8-12-23(21)32-28)17-24-31(36)33(18-27(35)34(24)29)14-13-19-9-5-4-6-10-19/h4-12,15-16,24,29,32H,13-14,17-18H2,1-3H3/t24-,29?/m0/s1
• InChIKey: DMXMVZHAAYMYHF-CTLOQAHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-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-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-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: 164252178
• PubChem CID: 16398747

CALCULATED PROPERTIES

• Acid pKa: 15.169875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5562274
• LogD (pH = 7.4): 3.5562274
• Log P: 3.5562274
• Molar Refractivity: 147.0719 cm^3
• Polarizability: 57.95519 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds