(8S)-6-(3-methylbutyl)-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: 196880
• Molecular Formular: C28H33N3O5
• Molecular Mass: 491.57872
• Monoisotopic Mass: 491.24202117
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCC(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)CCC(C)C
• InChI: InChI=1S/C28H33N3O5/c1-16(2)10-11-30-15-24(32)31-21(28(30)33)14-19-18-8-6-7-9-20(18)29-25(19)26(31)17-12-22(34-3)27(36-5)23(13-17)35-4/h6-9,12-13,16,21,26,29H,10-11,14-15H2,1-5H3/t21-,26?/m0/s1
• InChIKey: GFHAASLYPJJUBP-GVNKFJBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-methylbutyl)-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-(3-methylbutyl)-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: 164252790
• PubChem CID: 16398869

CALCULATED PROPERTIES

• Acid pKa: 15.169876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1540112
• LogD (pH = 7.4): 3.1540112
• Log P: 3.1540112
• Molar Refractivity: 136.1265 cm^3
• Polarizability: 53.884846 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds