(8S)-6-pentyl-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: 201822
• Molecular Formular: C28H33N3O5
• Molecular Mass: 491.57872
• Monoisotopic Mass: 491.24202117
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCC)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)c(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C28H33N3O5/c1-5-6-9-12-30-16-24(32)31-21(28(30)33)15-19-18-10-7-8-11-20(18)29-25(19)26(31)17-13-22(34-2)27(36-4)23(14-17)35-3/h7-8,10-11,13-14,21,26,29H,5-6,9,12,15-16H2,1-4H3/t21-,26?/m0/s1
• InChIKey: IIWCHMHOHWWUJO-GVNKFJBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-pentyl-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-pentyl-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: 164257732
• PubChem CID: 16399938

CALCULATED PROPERTIES

• Acid pKa: 15.169876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3115606
• LogD (pH = 7.4): 3.3115606
• Log P: 3.3115606
• Molar Refractivity: 136.1789 cm^3
• Polarizability: 53.884846 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds