(8S)-6-(2-methylpropyl)-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: 195508
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC(C)C)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)CC(C)C
• InChI: InChI=1S/C27H31N3O5/c1-15(2)13-29-14-23(31)30-20(27(29)32)12-18-17-8-6-7-9-19(17)28-24(18)25(30)16-10-21(33-3)26(35-5)22(11-16)34-4/h6-11,15,20,25,28H,12-14H2,1-5H3/t20-,25?/m0/s1
• InChIKey: DAUYORSVVJDBJV-JINQPTGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-methylpropyl)-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-methylpropyl)-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: 164251418
• PubChem CID: 16398592

CALCULATED PROPERTIES

• Acid pKa: 15.169876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7873962
• LogD (pH = 7.4): 2.7873962
• Log P: 2.7873962
• Molar Refractivity: 131.4485 cm^3
• Polarizability: 52.043816 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds